src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_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,
  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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87     int              vfitab;
  88     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  89     real             *vftab;
  90
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = fr->epsfac;
 103     charge           = mdatoms->chargeA;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     vftab            = kernel_data->table_elec->data;
 109     vftabscale       = kernel_data->table_elec->scale;
 110
 111     /* Setup water-specific parameters */
 112     inr              = nlist->iinr[0];
 113     iq0              = facel*charge[inr+0];
 114     iq1              = facel*charge[inr+1];
 115     iq2              = facel*charge[inr+2];
 116     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 117
 118     outeriter        = 0;
 119     inneriter        = 0;
 120
 121     /* Start outer loop over neighborlists */
 122     for(iidx=0; iidx<nri; iidx++)
 123     {
 124         /* Load shift vector for this list */
 125         i_shift_offset   = DIM*shiftidx[iidx];
 126         shX              = shiftvec[i_shift_offset+XX];
 127         shY              = shiftvec[i_shift_offset+YY];
 128         shZ              = shiftvec[i_shift_offset+ZZ];
 129
 130         /* Load limits for loop over neighbors */
 131         j_index_start    = jindex[iidx];
 132         j_index_end      = jindex[iidx+1];
 133
 134         /* Get outer coordinate index */
 135         inr              = iinr[iidx];
 136         i_coord_offset   = DIM*inr;
 137
 138         /* Load i particle coords and add shift vector */
 139         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 140         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 141         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 142         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 143         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 144         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 145         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 146         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 147         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 148
 149         fix0             = 0.0;
 150         fiy0             = 0.0;
 151         fiz0             = 0.0;
 152         fix1             = 0.0;
 153         fiy1             = 0.0;
 154         fiz1             = 0.0;
 155         fix2             = 0.0;
 156         fiy2             = 0.0;
 157         fiz2             = 0.0;
 158
 159         /* Reset potential sums */
 160         velecsum         = 0.0;
 161         vvdwsum          = 0.0;
 162
 163         /* Start inner kernel loop */
 164         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 165         {
 166             /* Get j neighbor index, and coordinate index */
 167             jnr              = jjnr[jidx];
 168             j_coord_offset   = DIM*jnr;
 169
 170             /* load j atom coordinates */
 171             jx0              = x[j_coord_offset+DIM*0+XX];
 172             jy0              = x[j_coord_offset+DIM*0+YY];
 173             jz0              = x[j_coord_offset+DIM*0+ZZ];
 174
 175             /* Calculate displacement vector */
 176             dx00             = ix0 - jx0;
 177             dy00             = iy0 - jy0;
 178             dz00             = iz0 - jz0;
 179             dx10             = ix1 - jx0;
 180             dy10             = iy1 - jy0;
 181             dz10             = iz1 - jz0;
 182             dx20             = ix2 - jx0;
 183             dy20             = iy2 - jy0;
 184             dz20             = iz2 - jz0;
 185
 186             /* Calculate squared distance and things based on it */
 187             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 188             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 189             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 190
 191             rinv00           = gmx_invsqrt(rsq00);
 192             rinv10           = gmx_invsqrt(rsq10);
 193             rinv20           = gmx_invsqrt(rsq20);
 194
 195             rinvsq00         = rinv00*rinv00;
 196
 197             /* Load parameters for j particles */
 198             jq0              = charge[jnr+0];
 199             vdwjidx0         = 2*vdwtype[jnr+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             r00              = rsq00*rinv00;
 206
 207             qq00             = iq0*jq0;
 208             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 209             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 210
 211             /* Calculate table index by multiplying r with table scale and truncate to integer */
 212             rt               = r00*vftabscale;
 213             vfitab           = rt;
 214             vfeps            = rt-vfitab;
 215             vfitab           = 1*4*vfitab;
 216
 217             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 218             Y                = vftab[vfitab];
 219             F                = vftab[vfitab+1];
 220             Geps             = vfeps*vftab[vfitab+2];
 221             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 222             Fp               = F+Geps+Heps2;
 223             VV               = Y+vfeps*Fp;
 224             velec            = qq00*VV;
 225             FF               = Fp+Geps+2.0*Heps2;
 226             felec            = -qq00*FF*vftabscale*rinv00;
 227
 228             /* LENNARD-JONES DISPERSION/REPULSION */
 229
 230             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 231             vvdw6            = c6_00*rinvsix;
 232             vvdw12           = c12_00*rinvsix*rinvsix;
 233             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 234             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 235
 236             /* Update potential sums from outer loop */
 237             velecsum        += velec;
 238             vvdwsum         += vvdw;
 239
 240             fscal            = felec+fvdw;
 241
 242             /* Calculate temporary vectorial force */
 243             tx               = fscal*dx00;
 244             ty               = fscal*dy00;
 245             tz               = fscal*dz00;
 246
 247             /* Update vectorial force */
 248             fix0            += tx;
 249             fiy0            += ty;
 250             fiz0            += tz;
 251             f[j_coord_offset+DIM*0+XX] -= tx;
 252             f[j_coord_offset+DIM*0+YY] -= ty;
 253             f[j_coord_offset+DIM*0+ZZ] -= tz;
 254
 255             /**************************
 256              * CALCULATE INTERACTIONS *
 257              **************************/
 258
 259             r10              = rsq10*rinv10;
 260
 261             qq10             = iq1*jq0;
 262
 263             /* Calculate table index by multiplying r with table scale and truncate to integer */
 264             rt               = r10*vftabscale;
 265             vfitab           = rt;
 266             vfeps            = rt-vfitab;
 267             vfitab           = 1*4*vfitab;
 268
 269             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 270             Y                = vftab[vfitab];
 271             F                = vftab[vfitab+1];
 272             Geps             = vfeps*vftab[vfitab+2];
 273             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 274             Fp               = F+Geps+Heps2;
 275             VV               = Y+vfeps*Fp;
 276             velec            = qq10*VV;
 277             FF               = Fp+Geps+2.0*Heps2;
 278             felec            = -qq10*FF*vftabscale*rinv10;
 279
 280             /* Update potential sums from outer loop */
 281             velecsum        += velec;
 282
 283             fscal            = felec;
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = fscal*dx10;
 287             ty               = fscal*dy10;
 288             tz               = fscal*dz10;
 289
 290             /* Update vectorial force */
 291             fix1            += tx;
 292             fiy1            += ty;
 293             fiz1            += tz;
 294             f[j_coord_offset+DIM*0+XX] -= tx;
 295             f[j_coord_offset+DIM*0+YY] -= ty;
 296             f[j_coord_offset+DIM*0+ZZ] -= tz;
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             r20              = rsq20*rinv20;
 303
 304             qq20             = iq2*jq0;
 305
 306             /* Calculate table index by multiplying r with table scale and truncate to integer */
 307             rt               = r20*vftabscale;
 308             vfitab           = rt;
 309             vfeps            = rt-vfitab;
 310             vfitab           = 1*4*vfitab;
 311
 312             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 313             Y                = vftab[vfitab];
 314             F                = vftab[vfitab+1];
 315             Geps             = vfeps*vftab[vfitab+2];
 316             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 317             Fp               = F+Geps+Heps2;
 318             VV               = Y+vfeps*Fp;
 319             velec            = qq20*VV;
 320             FF               = Fp+Geps+2.0*Heps2;
 321             felec            = -qq20*FF*vftabscale*rinv20;
 322
 323             /* Update potential sums from outer loop */
 324             velecsum        += velec;
 325
 326             fscal            = felec;
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = fscal*dx20;
 330             ty               = fscal*dy20;
 331             tz               = fscal*dz20;
 332
 333             /* Update vectorial force */
 334             fix2            += tx;
 335             fiy2            += ty;
 336             fiz2            += tz;
 337             f[j_coord_offset+DIM*0+XX] -= tx;
 338             f[j_coord_offset+DIM*0+YY] -= ty;
 339             f[j_coord_offset+DIM*0+ZZ] -= tz;
 340
 341             /* Inner loop uses 139 flops */
 342         }
 343         /* End of innermost loop */
 344
 345         tx = ty = tz = 0;
 346         f[i_coord_offset+DIM*0+XX] += fix0;
 347         f[i_coord_offset+DIM*0+YY] += fiy0;
 348         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 349         tx                         += fix0;
 350         ty                         += fiy0;
 351         tz                         += fiz0;
 352         f[i_coord_offset+DIM*1+XX] += fix1;
 353         f[i_coord_offset+DIM*1+YY] += fiy1;
 354         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 355         tx                         += fix1;
 356         ty                         += fiy1;
 357         tz                         += fiz1;
 358         f[i_coord_offset+DIM*2+XX] += fix2;
 359         f[i_coord_offset+DIM*2+YY] += fiy2;
 360         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 361         tx                         += fix2;
 362         ty                         += fiy2;
 363         tz                         += fiz2;
 364         fshift[i_shift_offset+XX]  += tx;
 365         fshift[i_shift_offset+YY]  += ty;
 366         fshift[i_shift_offset+ZZ]  += tz;
 367
 368         ggid                        = gid[iidx];
 369         /* Update potential energies */
 370         kernel_data->energygrp_elec[ggid] += velecsum;
 371         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 372
 373         /* Increment number of inner iterations */
 374         inneriter                  += j_index_end - j_index_start;
 375
 376         /* Outer loop uses 32 flops */
 377     }
 378
 379     /* Increment number of outer iterations */
 380     outeriter        += nri;
 381
 382     /* Update outer/inner flops */
 383
 384     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*139);
 385 }
 386 /*
 387  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_c
 388  * Electrostatics interaction: CubicSplineTable
 389  * VdW interaction:            LennardJones
 390  * Geometry:                   Water3-Particle
 391  * Calculate force/pot:        Force
 392  */
 393 void
 394 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_c
 395                     (t_nblist                    * gmx_restrict       nlist,
 396                      rvec                        * gmx_restrict          xx,
 397                      rvec                        * gmx_restrict          ff,
 398                      t_forcerec                  * gmx_restrict          fr,
 399                      t_mdatoms                   * gmx_restrict     mdatoms,
 400                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 401                      t_nrnb                      * gmx_restrict        nrnb)
 402 {
 403     int              i_shift_offset,i_coord_offset,j_coord_offset;
 404     int              j_index_start,j_index_end;
 405     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 406     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 407     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 408     real             *shiftvec,*fshift,*x,*f;
 409     int              vdwioffset0;
 410     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 411     int              vdwioffset1;
 412     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 413     int              vdwioffset2;
 414     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 415     int              vdwjidx0;
 416     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 417     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 418     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 419     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 420     real             velec,felec,velecsum,facel,crf,krf,krf2;
 421     real             *charge;
 422     int              nvdwtype;
 423     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 424     int              *vdwtype;
 425     real             *vdwparam;
 426     int              vfitab;
 427     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 428     real             *vftab;
 429
 430     x                = xx[0];
 431     f                = ff[0];
 432
 433     nri              = nlist->nri;
 434     iinr             = nlist->iinr;
 435     jindex           = nlist->jindex;
 436     jjnr             = nlist->jjnr;
 437     shiftidx         = nlist->shift;
 438     gid              = nlist->gid;
 439     shiftvec         = fr->shift_vec[0];
 440     fshift           = fr->fshift[0];
 441     facel            = fr->epsfac;
 442     charge           = mdatoms->chargeA;
 443     nvdwtype         = fr->ntype;
 444     vdwparam         = fr->nbfp;
 445     vdwtype          = mdatoms->typeA;
 446
 447     vftab            = kernel_data->table_elec->data;
 448     vftabscale       = kernel_data->table_elec->scale;
 449
 450     /* Setup water-specific parameters */
 451     inr              = nlist->iinr[0];
 452     iq0              = facel*charge[inr+0];
 453     iq1              = facel*charge[inr+1];
 454     iq2              = facel*charge[inr+2];
 455     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 456
 457     outeriter        = 0;
 458     inneriter        = 0;
 459
 460     /* Start outer loop over neighborlists */
 461     for(iidx=0; iidx<nri; iidx++)
 462     {
 463         /* Load shift vector for this list */
 464         i_shift_offset   = DIM*shiftidx[iidx];
 465         shX              = shiftvec[i_shift_offset+XX];
 466         shY              = shiftvec[i_shift_offset+YY];
 467         shZ              = shiftvec[i_shift_offset+ZZ];
 468
 469         /* Load limits for loop over neighbors */
 470         j_index_start    = jindex[iidx];
 471         j_index_end      = jindex[iidx+1];
 472
 473         /* Get outer coordinate index */
 474         inr              = iinr[iidx];
 475         i_coord_offset   = DIM*inr;
 476
 477         /* Load i particle coords and add shift vector */
 478         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 479         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 480         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 481         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 482         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 483         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 484         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 485         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 486         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 487
 488         fix0             = 0.0;
 489         fiy0             = 0.0;
 490         fiz0             = 0.0;
 491         fix1             = 0.0;
 492         fiy1             = 0.0;
 493         fiz1             = 0.0;
 494         fix2             = 0.0;
 495         fiy2             = 0.0;
 496         fiz2             = 0.0;
 497
 498         /* Start inner kernel loop */
 499         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 500         {
 501             /* Get j neighbor index, and coordinate index */
 502             jnr              = jjnr[jidx];
 503             j_coord_offset   = DIM*jnr;
 504
 505             /* load j atom coordinates */
 506             jx0              = x[j_coord_offset+DIM*0+XX];
 507             jy0              = x[j_coord_offset+DIM*0+YY];
 508             jz0              = x[j_coord_offset+DIM*0+ZZ];
 509
 510             /* Calculate displacement vector */
 511             dx00             = ix0 - jx0;
 512             dy00             = iy0 - jy0;
 513             dz00             = iz0 - jz0;
 514             dx10             = ix1 - jx0;
 515             dy10             = iy1 - jy0;
 516             dz10             = iz1 - jz0;
 517             dx20             = ix2 - jx0;
 518             dy20             = iy2 - jy0;
 519             dz20             = iz2 - jz0;
 520
 521             /* Calculate squared distance and things based on it */
 522             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 523             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 524             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 525
 526             rinv00           = gmx_invsqrt(rsq00);
 527             rinv10           = gmx_invsqrt(rsq10);
 528             rinv20           = gmx_invsqrt(rsq20);
 529
 530             rinvsq00         = rinv00*rinv00;
 531
 532             /* Load parameters for j particles */
 533             jq0              = charge[jnr+0];
 534             vdwjidx0         = 2*vdwtype[jnr+0];
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             r00              = rsq00*rinv00;
 541
 542             qq00             = iq0*jq0;
 543             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 544             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 545
 546             /* Calculate table index by multiplying r with table scale and truncate to integer */
 547             rt               = r00*vftabscale;
 548             vfitab           = rt;
 549             vfeps            = rt-vfitab;
 550             vfitab           = 1*4*vfitab;
 551
 552             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 553             F                = vftab[vfitab+1];
 554             Geps             = vfeps*vftab[vfitab+2];
 555             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 556             Fp               = F+Geps+Heps2;
 557             FF               = Fp+Geps+2.0*Heps2;
 558             felec            = -qq00*FF*vftabscale*rinv00;
 559
 560             /* LENNARD-JONES DISPERSION/REPULSION */
 561
 562             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 563             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 564
 565             fscal            = felec+fvdw;
 566
 567             /* Calculate temporary vectorial force */
 568             tx               = fscal*dx00;
 569             ty               = fscal*dy00;
 570             tz               = fscal*dz00;
 571
 572             /* Update vectorial force */
 573             fix0            += tx;
 574             fiy0            += ty;
 575             fiz0            += tz;
 576             f[j_coord_offset+DIM*0+XX] -= tx;
 577             f[j_coord_offset+DIM*0+YY] -= ty;
 578             f[j_coord_offset+DIM*0+ZZ] -= tz;
 579
 580             /**************************
 581              * CALCULATE INTERACTIONS *
 582              **************************/
 583
 584             r10              = rsq10*rinv10;
 585
 586             qq10             = iq1*jq0;
 587
 588             /* Calculate table index by multiplying r with table scale and truncate to integer */
 589             rt               = r10*vftabscale;
 590             vfitab           = rt;
 591             vfeps            = rt-vfitab;
 592             vfitab           = 1*4*vfitab;
 593
 594             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 595             F                = vftab[vfitab+1];
 596             Geps             = vfeps*vftab[vfitab+2];
 597             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 598             Fp               = F+Geps+Heps2;
 599             FF               = Fp+Geps+2.0*Heps2;
 600             felec            = -qq10*FF*vftabscale*rinv10;
 601
 602             fscal            = felec;
 603
 604             /* Calculate temporary vectorial force */
 605             tx               = fscal*dx10;
 606             ty               = fscal*dy10;
 607             tz               = fscal*dz10;
 608
 609             /* Update vectorial force */
 610             fix1            += tx;
 611             fiy1            += ty;
 612             fiz1            += tz;
 613             f[j_coord_offset+DIM*0+XX] -= tx;
 614             f[j_coord_offset+DIM*0+YY] -= ty;
 615             f[j_coord_offset+DIM*0+ZZ] -= tz;
 616
 617             /**************************
 618              * CALCULATE INTERACTIONS *
 619              **************************/
 620
 621             r20              = rsq20*rinv20;
 622
 623             qq20             = iq2*jq0;
 624
 625             /* Calculate table index by multiplying r with table scale and truncate to integer */
 626             rt               = r20*vftabscale;
 627             vfitab           = rt;
 628             vfeps            = rt-vfitab;
 629             vfitab           = 1*4*vfitab;
 630
 631             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 632             F                = vftab[vfitab+1];
 633             Geps             = vfeps*vftab[vfitab+2];
 634             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 635             Fp               = F+Geps+Heps2;
 636             FF               = Fp+Geps+2.0*Heps2;
 637             felec            = -qq20*FF*vftabscale*rinv20;
 638
 639             fscal            = felec;
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = fscal*dx20;
 643             ty               = fscal*dy20;
 644             tz               = fscal*dz20;
 645
 646             /* Update vectorial force */
 647             fix2            += tx;
 648             fiy2            += ty;
 649             fiz2            += tz;
 650             f[j_coord_offset+DIM*0+XX] -= tx;
 651             f[j_coord_offset+DIM*0+YY] -= ty;
 652             f[j_coord_offset+DIM*0+ZZ] -= tz;
 653
 654             /* Inner loop uses 122 flops */
 655         }
 656         /* End of innermost loop */
 657
 658         tx = ty = tz = 0;
 659         f[i_coord_offset+DIM*0+XX] += fix0;
 660         f[i_coord_offset+DIM*0+YY] += fiy0;
 661         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 662         tx                         += fix0;
 663         ty                         += fiy0;
 664         tz                         += fiz0;
 665         f[i_coord_offset+DIM*1+XX] += fix1;
 666         f[i_coord_offset+DIM*1+YY] += fiy1;
 667         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 668         tx                         += fix1;
 669         ty                         += fiy1;
 670         tz                         += fiz1;
 671         f[i_coord_offset+DIM*2+XX] += fix2;
 672         f[i_coord_offset+DIM*2+YY] += fiy2;
 673         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 674         tx                         += fix2;
 675         ty                         += fiy2;
 676         tz                         += fiz2;
 677         fshift[i_shift_offset+XX]  += tx;
 678         fshift[i_shift_offset+YY]  += ty;
 679         fshift[i_shift_offset+ZZ]  += tz;
 680
 681         /* Increment number of inner iterations */
 682         inneriter                  += j_index_end - j_index_start;
 683
 684         /* Outer loop uses 30 flops */
 685     }
 686
 687     /* Increment number of outer iterations */
 688     outeriter        += nri;
 689
 690     /* Update outer/inner flops */
 691
 692     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*122);
 693 }