src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_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_VdwBham_GeomW3W3_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwBham_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     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83
  84     x                = xx[0];
  85     f                = ff[0];
  86
  87     nri              = nlist->nri;
  88     iinr             = nlist->iinr;
  89     jindex           = nlist->jindex;
  90     jjnr             = nlist->jjnr;
  91     shiftidx         = nlist->shift;
  92     gid              = nlist->gid;
  93     shiftvec         = fr->shift_vec[0];
  94     fshift           = fr->fshift[0];
  95     facel            = fr->epsfac;
  96     charge           = mdatoms->chargeA;
  97     nvdwtype         = fr->ntype;
  98     vdwparam         = fr->nbfp;
  99     vdwtype          = mdatoms->typeA;
 100
 101     /* Setup water-specific parameters */
 102     inr              = nlist->iinr[0];
 103     iq0              = facel*charge[inr+0];
 104     iq1              = facel*charge[inr+1];
 105     iq2              = facel*charge[inr+2];
 106     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 107
 108     jq0              = charge[inr+0];
 109     jq1              = charge[inr+1];
 110     jq2              = charge[inr+2];
 111     vdwjidx0         = 3*vdwtype[inr+0];
 112     qq00             = iq0*jq0;
 113     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 114     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 115     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 116     qq01             = iq0*jq1;
 117     qq02             = iq0*jq2;
 118     qq10             = iq1*jq0;
 119     qq11             = iq1*jq1;
 120     qq12             = iq1*jq2;
 121     qq20             = iq2*jq0;
 122     qq21             = iq2*jq1;
 123     qq22             = iq2*jq2;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     /* Start outer loop over neighborlists */
 129     for(iidx=0; iidx<nri; iidx++)
 130     {
 131         /* Load shift vector for this list */
 132         i_shift_offset   = DIM*shiftidx[iidx];
 133         shX              = shiftvec[i_shift_offset+XX];
 134         shY              = shiftvec[i_shift_offset+YY];
 135         shZ              = shiftvec[i_shift_offset+ZZ];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 147         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 148         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 149         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 150         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 151         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 152         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 153         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 154         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 155
 156         fix0             = 0.0;
 157         fiy0             = 0.0;
 158         fiz0             = 0.0;
 159         fix1             = 0.0;
 160         fiy1             = 0.0;
 161         fiz1             = 0.0;
 162         fix2             = 0.0;
 163         fiy2             = 0.0;
 164         fiz2             = 0.0;
 165
 166         /* Reset potential sums */
 167         velecsum         = 0.0;
 168         vvdwsum          = 0.0;
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 172         {
 173             /* Get j neighbor index, and coordinate index */
 174             jnr              = jjnr[jidx];
 175             j_coord_offset   = DIM*jnr;
 176
 177             /* load j atom coordinates */
 178             jx0              = x[j_coord_offset+DIM*0+XX];
 179             jy0              = x[j_coord_offset+DIM*0+YY];
 180             jz0              = x[j_coord_offset+DIM*0+ZZ];
 181             jx1              = x[j_coord_offset+DIM*1+XX];
 182             jy1              = x[j_coord_offset+DIM*1+YY];
 183             jz1              = x[j_coord_offset+DIM*1+ZZ];
 184             jx2              = x[j_coord_offset+DIM*2+XX];
 185             jy2              = x[j_coord_offset+DIM*2+YY];
 186             jz2              = x[j_coord_offset+DIM*2+ZZ];
 187
 188             /* Calculate displacement vector */
 189             dx00             = ix0 - jx0;
 190             dy00             = iy0 - jy0;
 191             dz00             = iz0 - jz0;
 192             dx01             = ix0 - jx1;
 193             dy01             = iy0 - jy1;
 194             dz01             = iz0 - jz1;
 195             dx02             = ix0 - jx2;
 196             dy02             = iy0 - jy2;
 197             dz02             = iz0 - jz2;
 198             dx10             = ix1 - jx0;
 199             dy10             = iy1 - jy0;
 200             dz10             = iz1 - jz0;
 201             dx11             = ix1 - jx1;
 202             dy11             = iy1 - jy1;
 203             dz11             = iz1 - jz1;
 204             dx12             = ix1 - jx2;
 205             dy12             = iy1 - jy2;
 206             dz12             = iz1 - jz2;
 207             dx20             = ix2 - jx0;
 208             dy20             = iy2 - jy0;
 209             dz20             = iz2 - jz0;
 210             dx21             = ix2 - jx1;
 211             dy21             = iy2 - jy1;
 212             dz21             = iz2 - jz1;
 213             dx22             = ix2 - jx2;
 214             dy22             = iy2 - jy2;
 215             dz22             = iz2 - jz2;
 216
 217             /* Calculate squared distance and things based on it */
 218             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 219             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 220             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 221             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 222             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 223             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 224             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 225             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 226             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 227
 228             rinv00           = gmx_invsqrt(rsq00);
 229             rinv01           = gmx_invsqrt(rsq01);
 230             rinv02           = gmx_invsqrt(rsq02);
 231             rinv10           = gmx_invsqrt(rsq10);
 232             rinv11           = gmx_invsqrt(rsq11);
 233             rinv12           = gmx_invsqrt(rsq12);
 234             rinv20           = gmx_invsqrt(rsq20);
 235             rinv21           = gmx_invsqrt(rsq21);
 236             rinv22           = gmx_invsqrt(rsq22);
 237
 238             rinvsq00         = rinv00*rinv00;
 239             rinvsq01         = rinv01*rinv01;
 240             rinvsq02         = rinv02*rinv02;
 241             rinvsq10         = rinv10*rinv10;
 242             rinvsq11         = rinv11*rinv11;
 243             rinvsq12         = rinv12*rinv12;
 244             rinvsq20         = rinv20*rinv20;
 245             rinvsq21         = rinv21*rinv21;
 246             rinvsq22         = rinv22*rinv22;
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             r00              = rsq00*rinv00;
 253
 254             /* COULOMB ELECTROSTATICS */
 255             velec            = qq00*rinv00;
 256             felec            = velec*rinvsq00;
 257
 258             /* BUCKINGHAM DISPERSION/REPULSION */
 259             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 260             vvdw6            = c6_00*rinvsix;
 261             br               = cexp2_00*r00;
 262             vvdwexp          = cexp1_00*exp(-br);
 263             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 264             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 265
 266             /* Update potential sums from outer loop */
 267             velecsum        += velec;
 268             vvdwsum         += vvdw;
 269
 270             fscal            = felec+fvdw;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = fscal*dx00;
 274             ty               = fscal*dy00;
 275             tz               = fscal*dz00;
 276
 277             /* Update vectorial force */
 278             fix0            += tx;
 279             fiy0            += ty;
 280             fiz0            += tz;
 281             f[j_coord_offset+DIM*0+XX] -= tx;
 282             f[j_coord_offset+DIM*0+YY] -= ty;
 283             f[j_coord_offset+DIM*0+ZZ] -= tz;
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             /* COULOMB ELECTROSTATICS */
 290             velec            = qq01*rinv01;
 291             felec            = velec*rinvsq01;
 292
 293             /* Update potential sums from outer loop */
 294             velecsum        += velec;
 295
 296             fscal            = felec;
 297
 298             /* Calculate temporary vectorial force */
 299             tx               = fscal*dx01;
 300             ty               = fscal*dy01;
 301             tz               = fscal*dz01;
 302
 303             /* Update vectorial force */
 304             fix0            += tx;
 305             fiy0            += ty;
 306             fiz0            += tz;
 307             f[j_coord_offset+DIM*1+XX] -= tx;
 308             f[j_coord_offset+DIM*1+YY] -= ty;
 309             f[j_coord_offset+DIM*1+ZZ] -= tz;
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* COULOMB ELECTROSTATICS */
 316             velec            = qq02*rinv02;
 317             felec            = velec*rinvsq02;
 318
 319             /* Update potential sums from outer loop */
 320             velecsum        += velec;
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = fscal*dx02;
 326             ty               = fscal*dy02;
 327             tz               = fscal*dz02;
 328
 329             /* Update vectorial force */
 330             fix0            += tx;
 331             fiy0            += ty;
 332             fiz0            += tz;
 333             f[j_coord_offset+DIM*2+XX] -= tx;
 334             f[j_coord_offset+DIM*2+YY] -= ty;
 335             f[j_coord_offset+DIM*2+ZZ] -= tz;
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             /* COULOMB ELECTROSTATICS */
 342             velec            = qq10*rinv10;
 343             felec            = velec*rinvsq10;
 344
 345             /* Update potential sums from outer loop */
 346             velecsum        += velec;
 347
 348             fscal            = felec;
 349
 350             /* Calculate temporary vectorial force */
 351             tx               = fscal*dx10;
 352             ty               = fscal*dy10;
 353             tz               = fscal*dz10;
 354
 355             /* Update vectorial force */
 356             fix1            += tx;
 357             fiy1            += ty;
 358             fiz1            += tz;
 359             f[j_coord_offset+DIM*0+XX] -= tx;
 360             f[j_coord_offset+DIM*0+YY] -= ty;
 361             f[j_coord_offset+DIM*0+ZZ] -= tz;
 362
 363             /**************************
 364              * CALCULATE INTERACTIONS *
 365              **************************/
 366
 367             /* COULOMB ELECTROSTATICS */
 368             velec            = qq11*rinv11;
 369             felec            = velec*rinvsq11;
 370
 371             /* Update potential sums from outer loop */
 372             velecsum        += velec;
 373
 374             fscal            = felec;
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = fscal*dx11;
 378             ty               = fscal*dy11;
 379             tz               = fscal*dz11;
 380
 381             /* Update vectorial force */
 382             fix1            += tx;
 383             fiy1            += ty;
 384             fiz1            += tz;
 385             f[j_coord_offset+DIM*1+XX] -= tx;
 386             f[j_coord_offset+DIM*1+YY] -= ty;
 387             f[j_coord_offset+DIM*1+ZZ] -= tz;
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             /* COULOMB ELECTROSTATICS */
 394             velec            = qq12*rinv12;
 395             felec            = velec*rinvsq12;
 396
 397             /* Update potential sums from outer loop */
 398             velecsum        += velec;
 399
 400             fscal            = felec;
 401
 402             /* Calculate temporary vectorial force */
 403             tx               = fscal*dx12;
 404             ty               = fscal*dy12;
 405             tz               = fscal*dz12;
 406
 407             /* Update vectorial force */
 408             fix1            += tx;
 409             fiy1            += ty;
 410             fiz1            += tz;
 411             f[j_coord_offset+DIM*2+XX] -= tx;
 412             f[j_coord_offset+DIM*2+YY] -= ty;
 413             f[j_coord_offset+DIM*2+ZZ] -= tz;
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             /* COULOMB ELECTROSTATICS */
 420             velec            = qq20*rinv20;
 421             felec            = velec*rinvsq20;
 422
 423             /* Update potential sums from outer loop */
 424             velecsum        += velec;
 425
 426             fscal            = felec;
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = fscal*dx20;
 430             ty               = fscal*dy20;
 431             tz               = fscal*dz20;
 432
 433             /* Update vectorial force */
 434             fix2            += tx;
 435             fiy2            += ty;
 436             fiz2            += tz;
 437             f[j_coord_offset+DIM*0+XX] -= tx;
 438             f[j_coord_offset+DIM*0+YY] -= ty;
 439             f[j_coord_offset+DIM*0+ZZ] -= tz;
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             /* COULOMB ELECTROSTATICS */
 446             velec            = qq21*rinv21;
 447             felec            = velec*rinvsq21;
 448
 449             /* Update potential sums from outer loop */
 450             velecsum        += velec;
 451
 452             fscal            = felec;
 453
 454             /* Calculate temporary vectorial force */
 455             tx               = fscal*dx21;
 456             ty               = fscal*dy21;
 457             tz               = fscal*dz21;
 458
 459             /* Update vectorial force */
 460             fix2            += tx;
 461             fiy2            += ty;
 462             fiz2            += tz;
 463             f[j_coord_offset+DIM*1+XX] -= tx;
 464             f[j_coord_offset+DIM*1+YY] -= ty;
 465             f[j_coord_offset+DIM*1+ZZ] -= tz;
 466
 467             /**************************
 468              * CALCULATE INTERACTIONS *
 469              **************************/
 470
 471             /* COULOMB ELECTROSTATICS */
 472             velec            = qq22*rinv22;
 473             felec            = velec*rinvsq22;
 474
 475             /* Update potential sums from outer loop */
 476             velecsum        += velec;
 477
 478             fscal            = felec;
 479
 480             /* Calculate temporary vectorial force */
 481             tx               = fscal*dx22;
 482             ty               = fscal*dy22;
 483             tz               = fscal*dz22;
 484
 485             /* Update vectorial force */
 486             fix2            += tx;
 487             fiy2            += ty;
 488             fiz2            += tz;
 489             f[j_coord_offset+DIM*2+XX] -= tx;
 490             f[j_coord_offset+DIM*2+YY] -= ty;
 491             f[j_coord_offset+DIM*2+ZZ] -= tz;
 492
 493             /* Inner loop uses 282 flops */
 494         }
 495         /* End of innermost loop */
 496
 497         tx = ty = tz = 0;
 498         f[i_coord_offset+DIM*0+XX] += fix0;
 499         f[i_coord_offset+DIM*0+YY] += fiy0;
 500         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 501         tx                         += fix0;
 502         ty                         += fiy0;
 503         tz                         += fiz0;
 504         f[i_coord_offset+DIM*1+XX] += fix1;
 505         f[i_coord_offset+DIM*1+YY] += fiy1;
 506         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 507         tx                         += fix1;
 508         ty                         += fiy1;
 509         tz                         += fiz1;
 510         f[i_coord_offset+DIM*2+XX] += fix2;
 511         f[i_coord_offset+DIM*2+YY] += fiy2;
 512         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 513         tx                         += fix2;
 514         ty                         += fiy2;
 515         tz                         += fiz2;
 516         fshift[i_shift_offset+XX]  += tx;
 517         fshift[i_shift_offset+YY]  += ty;
 518         fshift[i_shift_offset+ZZ]  += tz;
 519
 520         ggid                        = gid[iidx];
 521         /* Update potential energies */
 522         kernel_data->energygrp_elec[ggid] += velecsum;
 523         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 524
 525         /* Increment number of inner iterations */
 526         inneriter                  += j_index_end - j_index_start;
 527
 528         /* Outer loop uses 32 flops */
 529     }
 530
 531     /* Increment number of outer iterations */
 532     outeriter        += nri;
 533
 534     /* Update outer/inner flops */
 535
 536     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*282);
 537 }
 538 /*
 539  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW3W3_F_c
 540  * Electrostatics interaction: Coulomb
 541  * VdW interaction:            Buckingham
 542  * Geometry:                   Water3-Water3
 543  * Calculate force/pot:        Force
 544  */
 545 void
 546 nb_kernel_ElecCoul_VdwBham_GeomW3W3_F_c
 547                     (t_nblist * gmx_restrict                nlist,
 548                      rvec * gmx_restrict                    xx,
 549                      rvec * gmx_restrict                    ff,
 550                      t_forcerec * gmx_restrict              fr,
 551                      t_mdatoms * gmx_restrict               mdatoms,
 552                      nb_kernel_data_t * gmx_restrict        kernel_data,
 553                      t_nrnb * gmx_restrict                  nrnb)
 554 {
 555     int              i_shift_offset,i_coord_offset,j_coord_offset;
 556     int              j_index_start,j_index_end;
 557     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 558     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 559     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 560     real             *shiftvec,*fshift,*x,*f;
 561     int              vdwioffset0;
 562     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 563     int              vdwioffset1;
 564     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 565     int              vdwioffset2;
 566     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 567     int              vdwjidx0;
 568     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 569     int              vdwjidx1;
 570     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 571     int              vdwjidx2;
 572     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 573     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 574     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 575     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 576     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 577     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 578     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 579     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 580     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 581     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 582     real             velec,felec,velecsum,facel,crf,krf,krf2;
 583     real             *charge;
 584     int              nvdwtype;
 585     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 586     int              *vdwtype;
 587     real             *vdwparam;
 588
 589     x                = xx[0];
 590     f                = ff[0];
 591
 592     nri              = nlist->nri;
 593     iinr             = nlist->iinr;
 594     jindex           = nlist->jindex;
 595     jjnr             = nlist->jjnr;
 596     shiftidx         = nlist->shift;
 597     gid              = nlist->gid;
 598     shiftvec         = fr->shift_vec[0];
 599     fshift           = fr->fshift[0];
 600     facel            = fr->epsfac;
 601     charge           = mdatoms->chargeA;
 602     nvdwtype         = fr->ntype;
 603     vdwparam         = fr->nbfp;
 604     vdwtype          = mdatoms->typeA;
 605
 606     /* Setup water-specific parameters */
 607     inr              = nlist->iinr[0];
 608     iq0              = facel*charge[inr+0];
 609     iq1              = facel*charge[inr+1];
 610     iq2              = facel*charge[inr+2];
 611     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 612
 613     jq0              = charge[inr+0];
 614     jq1              = charge[inr+1];
 615     jq2              = charge[inr+2];
 616     vdwjidx0         = 3*vdwtype[inr+0];
 617     qq00             = iq0*jq0;
 618     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 619     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 620     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 621     qq01             = iq0*jq1;
 622     qq02             = iq0*jq2;
 623     qq10             = iq1*jq0;
 624     qq11             = iq1*jq1;
 625     qq12             = iq1*jq2;
 626     qq20             = iq2*jq0;
 627     qq21             = iq2*jq1;
 628     qq22             = iq2*jq2;
 629
 630     outeriter        = 0;
 631     inneriter        = 0;
 632
 633     /* Start outer loop over neighborlists */
 634     for(iidx=0; iidx<nri; iidx++)
 635     {
 636         /* Load shift vector for this list */
 637         i_shift_offset   = DIM*shiftidx[iidx];
 638         shX              = shiftvec[i_shift_offset+XX];
 639         shY              = shiftvec[i_shift_offset+YY];
 640         shZ              = shiftvec[i_shift_offset+ZZ];
 641
 642         /* Load limits for loop over neighbors */
 643         j_index_start    = jindex[iidx];
 644         j_index_end      = jindex[iidx+1];
 645
 646         /* Get outer coordinate index */
 647         inr              = iinr[iidx];
 648         i_coord_offset   = DIM*inr;
 649
 650         /* Load i particle coords and add shift vector */
 651         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 652         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 653         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 654         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 655         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 656         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 657         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 658         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 659         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 660
 661         fix0             = 0.0;
 662         fiy0             = 0.0;
 663         fiz0             = 0.0;
 664         fix1             = 0.0;
 665         fiy1             = 0.0;
 666         fiz1             = 0.0;
 667         fix2             = 0.0;
 668         fiy2             = 0.0;
 669         fiz2             = 0.0;
 670
 671         /* Start inner kernel loop */
 672         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 673         {
 674             /* Get j neighbor index, and coordinate index */
 675             jnr              = jjnr[jidx];
 676             j_coord_offset   = DIM*jnr;
 677
 678             /* load j atom coordinates */
 679             jx0              = x[j_coord_offset+DIM*0+XX];
 680             jy0              = x[j_coord_offset+DIM*0+YY];
 681             jz0              = x[j_coord_offset+DIM*0+ZZ];
 682             jx1              = x[j_coord_offset+DIM*1+XX];
 683             jy1              = x[j_coord_offset+DIM*1+YY];
 684             jz1              = x[j_coord_offset+DIM*1+ZZ];
 685             jx2              = x[j_coord_offset+DIM*2+XX];
 686             jy2              = x[j_coord_offset+DIM*2+YY];
 687             jz2              = x[j_coord_offset+DIM*2+ZZ];
 688
 689             /* Calculate displacement vector */
 690             dx00             = ix0 - jx0;
 691             dy00             = iy0 - jy0;
 692             dz00             = iz0 - jz0;
 693             dx01             = ix0 - jx1;
 694             dy01             = iy0 - jy1;
 695             dz01             = iz0 - jz1;
 696             dx02             = ix0 - jx2;
 697             dy02             = iy0 - jy2;
 698             dz02             = iz0 - jz2;
 699             dx10             = ix1 - jx0;
 700             dy10             = iy1 - jy0;
 701             dz10             = iz1 - jz0;
 702             dx11             = ix1 - jx1;
 703             dy11             = iy1 - jy1;
 704             dz11             = iz1 - jz1;
 705             dx12             = ix1 - jx2;
 706             dy12             = iy1 - jy2;
 707             dz12             = iz1 - jz2;
 708             dx20             = ix2 - jx0;
 709             dy20             = iy2 - jy0;
 710             dz20             = iz2 - jz0;
 711             dx21             = ix2 - jx1;
 712             dy21             = iy2 - jy1;
 713             dz21             = iz2 - jz1;
 714             dx22             = ix2 - jx2;
 715             dy22             = iy2 - jy2;
 716             dz22             = iz2 - jz2;
 717
 718             /* Calculate squared distance and things based on it */
 719             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 720             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 721             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 722             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 723             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 724             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 725             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 726             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 727             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 728
 729             rinv00           = gmx_invsqrt(rsq00);
 730             rinv01           = gmx_invsqrt(rsq01);
 731             rinv02           = gmx_invsqrt(rsq02);
 732             rinv10           = gmx_invsqrt(rsq10);
 733             rinv11           = gmx_invsqrt(rsq11);
 734             rinv12           = gmx_invsqrt(rsq12);
 735             rinv20           = gmx_invsqrt(rsq20);
 736             rinv21           = gmx_invsqrt(rsq21);
 737             rinv22           = gmx_invsqrt(rsq22);
 738
 739             rinvsq00         = rinv00*rinv00;
 740             rinvsq01         = rinv01*rinv01;
 741             rinvsq02         = rinv02*rinv02;
 742             rinvsq10         = rinv10*rinv10;
 743             rinvsq11         = rinv11*rinv11;
 744             rinvsq12         = rinv12*rinv12;
 745             rinvsq20         = rinv20*rinv20;
 746             rinvsq21         = rinv21*rinv21;
 747             rinvsq22         = rinv22*rinv22;
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             r00              = rsq00*rinv00;
 754
 755             /* COULOMB ELECTROSTATICS */
 756             velec            = qq00*rinv00;
 757             felec            = velec*rinvsq00;
 758
 759             /* BUCKINGHAM DISPERSION/REPULSION */
 760             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 761             vvdw6            = c6_00*rinvsix;
 762             br               = cexp2_00*r00;
 763             vvdwexp          = cexp1_00*exp(-br);
 764             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 765
 766             fscal            = felec+fvdw;
 767
 768             /* Calculate temporary vectorial force */
 769             tx               = fscal*dx00;
 770             ty               = fscal*dy00;
 771             tz               = fscal*dz00;
 772
 773             /* Update vectorial force */
 774             fix0            += tx;
 775             fiy0            += ty;
 776             fiz0            += tz;
 777             f[j_coord_offset+DIM*0+XX] -= tx;
 778             f[j_coord_offset+DIM*0+YY] -= ty;
 779             f[j_coord_offset+DIM*0+ZZ] -= tz;
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             /* COULOMB ELECTROSTATICS */
 786             velec            = qq01*rinv01;
 787             felec            = velec*rinvsq01;
 788
 789             fscal            = felec;
 790
 791             /* Calculate temporary vectorial force */
 792             tx               = fscal*dx01;
 793             ty               = fscal*dy01;
 794             tz               = fscal*dz01;
 795
 796             /* Update vectorial force */
 797             fix0            += tx;
 798             fiy0            += ty;
 799             fiz0            += tz;
 800             f[j_coord_offset+DIM*1+XX] -= tx;
 801             f[j_coord_offset+DIM*1+YY] -= ty;
 802             f[j_coord_offset+DIM*1+ZZ] -= tz;
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             /* COULOMB ELECTROSTATICS */
 809             velec            = qq02*rinv02;
 810             felec            = velec*rinvsq02;
 811
 812             fscal            = felec;
 813
 814             /* Calculate temporary vectorial force */
 815             tx               = fscal*dx02;
 816             ty               = fscal*dy02;
 817             tz               = fscal*dz02;
 818
 819             /* Update vectorial force */
 820             fix0            += tx;
 821             fiy0            += ty;
 822             fiz0            += tz;
 823             f[j_coord_offset+DIM*2+XX] -= tx;
 824             f[j_coord_offset+DIM*2+YY] -= ty;
 825             f[j_coord_offset+DIM*2+ZZ] -= tz;
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             /* COULOMB ELECTROSTATICS */
 832             velec            = qq10*rinv10;
 833             felec            = velec*rinvsq10;
 834
 835             fscal            = felec;
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = fscal*dx10;
 839             ty               = fscal*dy10;
 840             tz               = fscal*dz10;
 841
 842             /* Update vectorial force */
 843             fix1            += tx;
 844             fiy1            += ty;
 845             fiz1            += tz;
 846             f[j_coord_offset+DIM*0+XX] -= tx;
 847             f[j_coord_offset+DIM*0+YY] -= ty;
 848             f[j_coord_offset+DIM*0+ZZ] -= tz;
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             /* COULOMB ELECTROSTATICS */
 855             velec            = qq11*rinv11;
 856             felec            = velec*rinvsq11;
 857
 858             fscal            = felec;
 859
 860             /* Calculate temporary vectorial force */
 861             tx               = fscal*dx11;
 862             ty               = fscal*dy11;
 863             tz               = fscal*dz11;
 864
 865             /* Update vectorial force */
 866             fix1            += tx;
 867             fiy1            += ty;
 868             fiz1            += tz;
 869             f[j_coord_offset+DIM*1+XX] -= tx;
 870             f[j_coord_offset+DIM*1+YY] -= ty;
 871             f[j_coord_offset+DIM*1+ZZ] -= tz;
 872
 873             /**************************
 874              * CALCULATE INTERACTIONS *
 875              **************************/
 876
 877             /* COULOMB ELECTROSTATICS */
 878             velec            = qq12*rinv12;
 879             felec            = velec*rinvsq12;
 880
 881             fscal            = felec;
 882
 883             /* Calculate temporary vectorial force */
 884             tx               = fscal*dx12;
 885             ty               = fscal*dy12;
 886             tz               = fscal*dz12;
 887
 888             /* Update vectorial force */
 889             fix1            += tx;
 890             fiy1            += ty;
 891             fiz1            += tz;
 892             f[j_coord_offset+DIM*2+XX] -= tx;
 893             f[j_coord_offset+DIM*2+YY] -= ty;
 894             f[j_coord_offset+DIM*2+ZZ] -= tz;
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             /* COULOMB ELECTROSTATICS */
 901             velec            = qq20*rinv20;
 902             felec            = velec*rinvsq20;
 903
 904             fscal            = felec;
 905
 906             /* Calculate temporary vectorial force */
 907             tx               = fscal*dx20;
 908             ty               = fscal*dy20;
 909             tz               = fscal*dz20;
 910
 911             /* Update vectorial force */
 912             fix2            += tx;
 913             fiy2            += ty;
 914             fiz2            += tz;
 915             f[j_coord_offset+DIM*0+XX] -= tx;
 916             f[j_coord_offset+DIM*0+YY] -= ty;
 917             f[j_coord_offset+DIM*0+ZZ] -= tz;
 918
 919             /**************************
 920              * CALCULATE INTERACTIONS *
 921              **************************/
 922
 923             /* COULOMB ELECTROSTATICS */
 924             velec            = qq21*rinv21;
 925             felec            = velec*rinvsq21;
 926
 927             fscal            = felec;
 928
 929             /* Calculate temporary vectorial force */
 930             tx               = fscal*dx21;
 931             ty               = fscal*dy21;
 932             tz               = fscal*dz21;
 933
 934             /* Update vectorial force */
 935             fix2            += tx;
 936             fiy2            += ty;
 937             fiz2            += tz;
 938             f[j_coord_offset+DIM*1+XX] -= tx;
 939             f[j_coord_offset+DIM*1+YY] -= ty;
 940             f[j_coord_offset+DIM*1+ZZ] -= tz;
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             /* COULOMB ELECTROSTATICS */
 947             velec            = qq22*rinv22;
 948             felec            = velec*rinvsq22;
 949
 950             fscal            = felec;
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = fscal*dx22;
 954             ty               = fscal*dy22;
 955             tz               = fscal*dz22;
 956
 957             /* Update vectorial force */
 958             fix2            += tx;
 959             fiy2            += ty;
 960             fiz2            += tz;
 961             f[j_coord_offset+DIM*2+XX] -= tx;
 962             f[j_coord_offset+DIM*2+YY] -= ty;
 963             f[j_coord_offset+DIM*2+ZZ] -= tz;
 964
 965             /* Inner loop uses 270 flops */
 966         }
 967         /* End of innermost loop */
 968
 969         tx = ty = tz = 0;
 970         f[i_coord_offset+DIM*0+XX] += fix0;
 971         f[i_coord_offset+DIM*0+YY] += fiy0;
 972         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 973         tx                         += fix0;
 974         ty                         += fiy0;
 975         tz                         += fiz0;
 976         f[i_coord_offset+DIM*1+XX] += fix1;
 977         f[i_coord_offset+DIM*1+YY] += fiy1;
 978         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 979         tx                         += fix1;
 980         ty                         += fiy1;
 981         tz                         += fiz1;
 982         f[i_coord_offset+DIM*2+XX] += fix2;
 983         f[i_coord_offset+DIM*2+YY] += fiy2;
 984         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 985         tx                         += fix2;
 986         ty                         += fiy2;
 987         tz                         += fiz2;
 988         fshift[i_shift_offset+XX]  += tx;
 989         fshift[i_shift_offset+YY]  += ty;
 990         fshift[i_shift_offset+ZZ]  += tz;
 991
 992         /* Increment number of inner iterations */
 993         inneriter                  += j_index_end - j_index_start;
 994
 995         /* Outer loop uses 30 flops */
 996     }
 997
 998     /* Increment number of outer iterations */
 999     outeriter        += nri;
1000
1001     /* Update outer/inner flops */
1002
1003     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*270);
1004 }