src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW3P1_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  *
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  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_ElecCSTab_VdwBham_GeomW3P1_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwBham_GeomW3P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     int              vfitab;
  90     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  91     real             *vftab;
  92
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = fr->epsfac;
 105     charge           = mdatoms->chargeA;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     vftab            = kernel_data->table_elec->data;
 111     vftabscale       = kernel_data->table_elec->scale;
 112
 113     /* Setup water-specific parameters */
 114     inr              = nlist->iinr[0];
 115     iq0              = facel*charge[inr+0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128         shX              = shiftvec[i_shift_offset+XX];
 129         shY              = shiftvec[i_shift_offset+YY];
 130         shZ              = shiftvec[i_shift_offset+ZZ];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 142         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 143         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 144         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 145         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 146         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 147         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 148         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 149         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 150
 151         fix0             = 0.0;
 152         fiy0             = 0.0;
 153         fiz0             = 0.0;
 154         fix1             = 0.0;
 155         fiy1             = 0.0;
 156         fiz1             = 0.0;
 157         fix2             = 0.0;
 158         fiy2             = 0.0;
 159         fiz2             = 0.0;
 160
 161         /* Reset potential sums */
 162         velecsum         = 0.0;
 163         vvdwsum          = 0.0;
 164
 165         /* Start inner kernel loop */
 166         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 167         {
 168             /* Get j neighbor index, and coordinate index */
 169             jnr              = jjnr[jidx];
 170             j_coord_offset   = DIM*jnr;
 171
 172             /* load j atom coordinates */
 173             jx0              = x[j_coord_offset+DIM*0+XX];
 174             jy0              = x[j_coord_offset+DIM*0+YY];
 175             jz0              = x[j_coord_offset+DIM*0+ZZ];
 176
 177             /* Calculate displacement vector */
 178             dx00             = ix0 - jx0;
 179             dy00             = iy0 - jy0;
 180             dz00             = iz0 - jz0;
 181             dx10             = ix1 - jx0;
 182             dy10             = iy1 - jy0;
 183             dz10             = iz1 - jz0;
 184             dx20             = ix2 - jx0;
 185             dy20             = iy2 - jy0;
 186             dz20             = iz2 - jz0;
 187
 188             /* Calculate squared distance and things based on it */
 189             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 190             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 191             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 192
 193             rinv00           = gmx_invsqrt(rsq00);
 194             rinv10           = gmx_invsqrt(rsq10);
 195             rinv20           = gmx_invsqrt(rsq20);
 196
 197             rinvsq00         = rinv00*rinv00;
 198
 199             /* Load parameters for j particles */
 200             jq0              = charge[jnr+0];
 201             vdwjidx0         = 3*vdwtype[jnr+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             r00              = rsq00*rinv00;
 208
 209             qq00             = iq0*jq0;
 210             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 211             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 212             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 213
 214             /* Calculate table index by multiplying r with table scale and truncate to integer */
 215             rt               = r00*vftabscale;
 216             vfitab           = rt;
 217             vfeps            = rt-vfitab;
 218             vfitab           = 1*4*vfitab;
 219
 220             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 221             Y                = vftab[vfitab];
 222             F                = vftab[vfitab+1];
 223             Geps             = vfeps*vftab[vfitab+2];
 224             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 225             Fp               = F+Geps+Heps2;
 226             VV               = Y+vfeps*Fp;
 227             velec            = qq00*VV;
 228             FF               = Fp+Geps+2.0*Heps2;
 229             felec            = -qq00*FF*vftabscale*rinv00;
 230
 231             /* BUCKINGHAM DISPERSION/REPULSION */
 232             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 233             vvdw6            = c6_00*rinvsix;
 234             br               = cexp2_00*r00;
 235             vvdwexp          = cexp1_00*exp(-br);
 236             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 237             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 238
 239             /* Update potential sums from outer loop */
 240             velecsum        += velec;
 241             vvdwsum         += vvdw;
 242
 243             fscal            = felec+fvdw;
 244
 245             /* Calculate temporary vectorial force */
 246             tx               = fscal*dx00;
 247             ty               = fscal*dy00;
 248             tz               = fscal*dz00;
 249
 250             /* Update vectorial force */
 251             fix0            += tx;
 252             fiy0            += ty;
 253             fiz0            += tz;
 254             f[j_coord_offset+DIM*0+XX] -= tx;
 255             f[j_coord_offset+DIM*0+YY] -= ty;
 256             f[j_coord_offset+DIM*0+ZZ] -= tz;
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             r10              = rsq10*rinv10;
 263
 264             qq10             = iq1*jq0;
 265
 266             /* Calculate table index by multiplying r with table scale and truncate to integer */
 267             rt               = r10*vftabscale;
 268             vfitab           = rt;
 269             vfeps            = rt-vfitab;
 270             vfitab           = 1*4*vfitab;
 271
 272             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 273             Y                = vftab[vfitab];
 274             F                = vftab[vfitab+1];
 275             Geps             = vfeps*vftab[vfitab+2];
 276             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 277             Fp               = F+Geps+Heps2;
 278             VV               = Y+vfeps*Fp;
 279             velec            = qq10*VV;
 280             FF               = Fp+Geps+2.0*Heps2;
 281             felec            = -qq10*FF*vftabscale*rinv10;
 282
 283             /* Update potential sums from outer loop */
 284             velecsum        += velec;
 285
 286             fscal            = felec;
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = fscal*dx10;
 290             ty               = fscal*dy10;
 291             tz               = fscal*dz10;
 292
 293             /* Update vectorial force */
 294             fix1            += tx;
 295             fiy1            += ty;
 296             fiz1            += 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             r20              = rsq20*rinv20;
 306
 307             qq20             = iq2*jq0;
 308
 309             /* Calculate table index by multiplying r with table scale and truncate to integer */
 310             rt               = r20*vftabscale;
 311             vfitab           = rt;
 312             vfeps            = rt-vfitab;
 313             vfitab           = 1*4*vfitab;
 314
 315             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 316             Y                = vftab[vfitab];
 317             F                = vftab[vfitab+1];
 318             Geps             = vfeps*vftab[vfitab+2];
 319             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 320             Fp               = F+Geps+Heps2;
 321             VV               = Y+vfeps*Fp;
 322             velec            = qq20*VV;
 323             FF               = Fp+Geps+2.0*Heps2;
 324             felec            = -qq20*FF*vftabscale*rinv20;
 325
 326             /* Update potential sums from outer loop */
 327             velecsum        += velec;
 328
 329             fscal            = felec;
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = fscal*dx20;
 333             ty               = fscal*dy20;
 334             tz               = fscal*dz20;
 335
 336             /* Update vectorial force */
 337             fix2            += tx;
 338             fiy2            += ty;
 339             fiz2            += tz;
 340             f[j_coord_offset+DIM*0+XX] -= tx;
 341             f[j_coord_offset+DIM*0+YY] -= ty;
 342             f[j_coord_offset+DIM*0+ZZ] -= tz;
 343
 344             /* Inner loop uses 165 flops */
 345         }
 346         /* End of innermost loop */
 347
 348         tx = ty = tz = 0;
 349         f[i_coord_offset+DIM*0+XX] += fix0;
 350         f[i_coord_offset+DIM*0+YY] += fiy0;
 351         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 352         tx                         += fix0;
 353         ty                         += fiy0;
 354         tz                         += fiz0;
 355         f[i_coord_offset+DIM*1+XX] += fix1;
 356         f[i_coord_offset+DIM*1+YY] += fiy1;
 357         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 358         tx                         += fix1;
 359         ty                         += fiy1;
 360         tz                         += fiz1;
 361         f[i_coord_offset+DIM*2+XX] += fix2;
 362         f[i_coord_offset+DIM*2+YY] += fiy2;
 363         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 364         tx                         += fix2;
 365         ty                         += fiy2;
 366         tz                         += fiz2;
 367         fshift[i_shift_offset+XX]  += tx;
 368         fshift[i_shift_offset+YY]  += ty;
 369         fshift[i_shift_offset+ZZ]  += tz;
 370
 371         ggid                        = gid[iidx];
 372         /* Update potential energies */
 373         kernel_data->energygrp_elec[ggid] += velecsum;
 374         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 375
 376         /* Increment number of inner iterations */
 377         inneriter                  += j_index_end - j_index_start;
 378
 379         /* Outer loop uses 32 flops */
 380     }
 381
 382     /* Increment number of outer iterations */
 383     outeriter        += nri;
 384
 385     /* Update outer/inner flops */
 386
 387     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*165);
 388 }
 389 /*
 390  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW3P1_F_c
 391  * Electrostatics interaction: CubicSplineTable
 392  * VdW interaction:            Buckingham
 393  * Geometry:                   Water3-Particle
 394  * Calculate force/pot:        Force
 395  */
 396 void
 397 nb_kernel_ElecCSTab_VdwBham_GeomW3P1_F_c
 398                     (t_nblist                    * gmx_restrict       nlist,
 399                      rvec                        * gmx_restrict          xx,
 400                      rvec                        * gmx_restrict          ff,
 401                      t_forcerec                  * gmx_restrict          fr,
 402                      t_mdatoms                   * gmx_restrict     mdatoms,
 403                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 404                      t_nrnb                      * gmx_restrict        nrnb)
 405 {
 406     int              i_shift_offset,i_coord_offset,j_coord_offset;
 407     int              j_index_start,j_index_end;
 408     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 409     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 410     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 411     real             *shiftvec,*fshift,*x,*f;
 412     int              vdwioffset0;
 413     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 414     int              vdwioffset1;
 415     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 416     int              vdwioffset2;
 417     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 418     int              vdwjidx0;
 419     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 420     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 421     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 422     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 423     real             velec,felec,velecsum,facel,crf,krf,krf2;
 424     real             *charge;
 425     int              nvdwtype;
 426     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 427     int              *vdwtype;
 428     real             *vdwparam;
 429     int              vfitab;
 430     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 431     real             *vftab;
 432
 433     x                = xx[0];
 434     f                = ff[0];
 435
 436     nri              = nlist->nri;
 437     iinr             = nlist->iinr;
 438     jindex           = nlist->jindex;
 439     jjnr             = nlist->jjnr;
 440     shiftidx         = nlist->shift;
 441     gid              = nlist->gid;
 442     shiftvec         = fr->shift_vec[0];
 443     fshift           = fr->fshift[0];
 444     facel            = fr->epsfac;
 445     charge           = mdatoms->chargeA;
 446     nvdwtype         = fr->ntype;
 447     vdwparam         = fr->nbfp;
 448     vdwtype          = mdatoms->typeA;
 449
 450     vftab            = kernel_data->table_elec->data;
 451     vftabscale       = kernel_data->table_elec->scale;
 452
 453     /* Setup water-specific parameters */
 454     inr              = nlist->iinr[0];
 455     iq0              = facel*charge[inr+0];
 456     iq1              = facel*charge[inr+1];
 457     iq2              = facel*charge[inr+2];
 458     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 459
 460     outeriter        = 0;
 461     inneriter        = 0;
 462
 463     /* Start outer loop over neighborlists */
 464     for(iidx=0; iidx<nri; iidx++)
 465     {
 466         /* Load shift vector for this list */
 467         i_shift_offset   = DIM*shiftidx[iidx];
 468         shX              = shiftvec[i_shift_offset+XX];
 469         shY              = shiftvec[i_shift_offset+YY];
 470         shZ              = shiftvec[i_shift_offset+ZZ];
 471
 472         /* Load limits for loop over neighbors */
 473         j_index_start    = jindex[iidx];
 474         j_index_end      = jindex[iidx+1];
 475
 476         /* Get outer coordinate index */
 477         inr              = iinr[iidx];
 478         i_coord_offset   = DIM*inr;
 479
 480         /* Load i particle coords and add shift vector */
 481         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 482         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 483         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 484         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 485         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 486         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 487         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 488         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 489         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 490
 491         fix0             = 0.0;
 492         fiy0             = 0.0;
 493         fiz0             = 0.0;
 494         fix1             = 0.0;
 495         fiy1             = 0.0;
 496         fiz1             = 0.0;
 497         fix2             = 0.0;
 498         fiy2             = 0.0;
 499         fiz2             = 0.0;
 500
 501         /* Start inner kernel loop */
 502         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 503         {
 504             /* Get j neighbor index, and coordinate index */
 505             jnr              = jjnr[jidx];
 506             j_coord_offset   = DIM*jnr;
 507
 508             /* load j atom coordinates */
 509             jx0              = x[j_coord_offset+DIM*0+XX];
 510             jy0              = x[j_coord_offset+DIM*0+YY];
 511             jz0              = x[j_coord_offset+DIM*0+ZZ];
 512
 513             /* Calculate displacement vector */
 514             dx00             = ix0 - jx0;
 515             dy00             = iy0 - jy0;
 516             dz00             = iz0 - jz0;
 517             dx10             = ix1 - jx0;
 518             dy10             = iy1 - jy0;
 519             dz10             = iz1 - jz0;
 520             dx20             = ix2 - jx0;
 521             dy20             = iy2 - jy0;
 522             dz20             = iz2 - jz0;
 523
 524             /* Calculate squared distance and things based on it */
 525             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 526             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 527             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 528
 529             rinv00           = gmx_invsqrt(rsq00);
 530             rinv10           = gmx_invsqrt(rsq10);
 531             rinv20           = gmx_invsqrt(rsq20);
 532
 533             rinvsq00         = rinv00*rinv00;
 534
 535             /* Load parameters for j particles */
 536             jq0              = charge[jnr+0];
 537             vdwjidx0         = 3*vdwtype[jnr+0];
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             r00              = rsq00*rinv00;
 544
 545             qq00             = iq0*jq0;
 546             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 547             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 548             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 549
 550             /* Calculate table index by multiplying r with table scale and truncate to integer */
 551             rt               = r00*vftabscale;
 552             vfitab           = rt;
 553             vfeps            = rt-vfitab;
 554             vfitab           = 1*4*vfitab;
 555
 556             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 557             F                = vftab[vfitab+1];
 558             Geps             = vfeps*vftab[vfitab+2];
 559             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 560             Fp               = F+Geps+Heps2;
 561             FF               = Fp+Geps+2.0*Heps2;
 562             felec            = -qq00*FF*vftabscale*rinv00;
 563
 564             /* BUCKINGHAM DISPERSION/REPULSION */
 565             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 566             vvdw6            = c6_00*rinvsix;
 567             br               = cexp2_00*r00;
 568             vvdwexp          = cexp1_00*exp(-br);
 569             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 570
 571             fscal            = felec+fvdw;
 572
 573             /* Calculate temporary vectorial force */
 574             tx               = fscal*dx00;
 575             ty               = fscal*dy00;
 576             tz               = fscal*dz00;
 577
 578             /* Update vectorial force */
 579             fix0            += tx;
 580             fiy0            += ty;
 581             fiz0            += tz;
 582             f[j_coord_offset+DIM*0+XX] -= tx;
 583             f[j_coord_offset+DIM*0+YY] -= ty;
 584             f[j_coord_offset+DIM*0+ZZ] -= tz;
 585
 586             /**************************
 587              * CALCULATE INTERACTIONS *
 588              **************************/
 589
 590             r10              = rsq10*rinv10;
 591
 592             qq10             = iq1*jq0;
 593
 594             /* Calculate table index by multiplying r with table scale and truncate to integer */
 595             rt               = r10*vftabscale;
 596             vfitab           = rt;
 597             vfeps            = rt-vfitab;
 598             vfitab           = 1*4*vfitab;
 599
 600             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 601             F                = vftab[vfitab+1];
 602             Geps             = vfeps*vftab[vfitab+2];
 603             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 604             Fp               = F+Geps+Heps2;
 605             FF               = Fp+Geps+2.0*Heps2;
 606             felec            = -qq10*FF*vftabscale*rinv10;
 607
 608             fscal            = felec;
 609
 610             /* Calculate temporary vectorial force */
 611             tx               = fscal*dx10;
 612             ty               = fscal*dy10;
 613             tz               = fscal*dz10;
 614
 615             /* Update vectorial force */
 616             fix1            += tx;
 617             fiy1            += ty;
 618             fiz1            += tz;
 619             f[j_coord_offset+DIM*0+XX] -= tx;
 620             f[j_coord_offset+DIM*0+YY] -= ty;
 621             f[j_coord_offset+DIM*0+ZZ] -= tz;
 622
 623             /**************************
 624              * CALCULATE INTERACTIONS *
 625              **************************/
 626
 627             r20              = rsq20*rinv20;
 628
 629             qq20             = iq2*jq0;
 630
 631             /* Calculate table index by multiplying r with table scale and truncate to integer */
 632             rt               = r20*vftabscale;
 633             vfitab           = rt;
 634             vfeps            = rt-vfitab;
 635             vfitab           = 1*4*vfitab;
 636
 637             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 638             F                = vftab[vfitab+1];
 639             Geps             = vfeps*vftab[vfitab+2];
 640             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 641             Fp               = F+Geps+Heps2;
 642             FF               = Fp+Geps+2.0*Heps2;
 643             felec            = -qq20*FF*vftabscale*rinv20;
 644
 645             fscal            = felec;
 646
 647             /* Calculate temporary vectorial force */
 648             tx               = fscal*dx20;
 649             ty               = fscal*dy20;
 650             tz               = fscal*dz20;
 651
 652             /* Update vectorial force */
 653             fix2            += tx;
 654             fiy2            += ty;
 655             fiz2            += tz;
 656             f[j_coord_offset+DIM*0+XX] -= tx;
 657             f[j_coord_offset+DIM*0+YY] -= ty;
 658             f[j_coord_offset+DIM*0+ZZ] -= tz;
 659
 660             /* Inner loop uses 150 flops */
 661         }
 662         /* End of innermost loop */
 663
 664         tx = ty = tz = 0;
 665         f[i_coord_offset+DIM*0+XX] += fix0;
 666         f[i_coord_offset+DIM*0+YY] += fiy0;
 667         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 668         tx                         += fix0;
 669         ty                         += fiy0;
 670         tz                         += fiz0;
 671         f[i_coord_offset+DIM*1+XX] += fix1;
 672         f[i_coord_offset+DIM*1+YY] += fiy1;
 673         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 674         tx                         += fix1;
 675         ty                         += fiy1;
 676         tz                         += fiz1;
 677         f[i_coord_offset+DIM*2+XX] += fix2;
 678         f[i_coord_offset+DIM*2+YY] += fiy2;
 679         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 680         tx                         += fix2;
 681         ty                         += fiy2;
 682         tz                         += fiz2;
 683         fshift[i_shift_offset+XX]  += tx;
 684         fshift[i_shift_offset+YY]  += ty;
 685         fshift[i_shift_offset+ZZ]  += tz;
 686
 687         /* Increment number of inner iterations */
 688         inneriter                  += j_index_end - j_index_start;
 689
 690         /* Outer loop uses 30 flops */
 691     }
 692
 693     /* Increment number of outer iterations */
 694     outeriter        += nri;
 695
 696     /* Update outer/inner flops */
 697
 698     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*150);
 699 }