src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW3P1_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_ElecCSTab_VdwBham_GeomW3P1_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwBham_GeomW3P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73     int              vfitab;
  74     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  75     real             *vftab;
  76
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = fr->epsfac;
  89     charge           = mdatoms->chargeA;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     vftab            = kernel_data->table_elec->data;
  95     vftabscale       = kernel_data->table_elec->scale;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq0              = facel*charge[inr+0];
 100     iq1              = facel*charge[inr+1];
 101     iq2              = facel*charge[inr+2];
 102     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 129         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 130         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 131         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 132         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 133         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 134
 135         fix0             = 0.0;
 136         fiy0             = 0.0;
 137         fiz0             = 0.0;
 138         fix1             = 0.0;
 139         fiy1             = 0.0;
 140         fiz1             = 0.0;
 141         fix2             = 0.0;
 142         fiy2             = 0.0;
 143         fiz2             = 0.0;
 144
 145         /* Reset potential sums */
 146         velecsum         = 0.0;
 147         vvdwsum          = 0.0;
 148
 149         /* Start inner kernel loop */
 150         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 151         {
 152             /* Get j neighbor index, and coordinate index */
 153             jnr              = jjnr[jidx];
 154             j_coord_offset   = DIM*jnr;
 155
 156             /* load j atom coordinates */
 157             jx0              = x[j_coord_offset+DIM*0+XX];
 158             jy0              = x[j_coord_offset+DIM*0+YY];
 159             jz0              = x[j_coord_offset+DIM*0+ZZ];
 160
 161             /* Calculate displacement vector */
 162             dx00             = ix0 - jx0;
 163             dy00             = iy0 - jy0;
 164             dz00             = iz0 - jz0;
 165             dx10             = ix1 - jx0;
 166             dy10             = iy1 - jy0;
 167             dz10             = iz1 - jz0;
 168             dx20             = ix2 - jx0;
 169             dy20             = iy2 - jy0;
 170             dz20             = iz2 - jz0;
 171
 172             /* Calculate squared distance and things based on it */
 173             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 174             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 175             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 176
 177             rinv00           = gmx_invsqrt(rsq00);
 178             rinv10           = gmx_invsqrt(rsq10);
 179             rinv20           = gmx_invsqrt(rsq20);
 180
 181             rinvsq00         = rinv00*rinv00;
 182
 183             /* Load parameters for j particles */
 184             jq0              = charge[jnr+0];
 185             vdwjidx0         = 3*vdwtype[jnr+0];
 186
 187             /**************************
 188              * CALCULATE INTERACTIONS *
 189              **************************/
 190
 191             r00              = rsq00*rinv00;
 192
 193             qq00             = iq0*jq0;
 194             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 195             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 196             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 197
 198             /* Calculate table index by multiplying r with table scale and truncate to integer */
 199             rt               = r00*vftabscale;
 200             vfitab           = rt;
 201             vfeps            = rt-vfitab;
 202             vfitab           = 1*4*vfitab;
 203
 204             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 205             Y                = vftab[vfitab];
 206             F                = vftab[vfitab+1];
 207             Geps             = vfeps*vftab[vfitab+2];
 208             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 209             Fp               = F+Geps+Heps2;
 210             VV               = Y+vfeps*Fp;
 211             velec            = qq00*VV;
 212             FF               = Fp+Geps+2.0*Heps2;
 213             felec            = -qq00*FF*vftabscale*rinv00;
 214
 215             /* BUCKINGHAM DISPERSION/REPULSION */
 216             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 217             vvdw6            = c6_00*rinvsix;
 218             br               = cexp2_00*r00;
 219             vvdwexp          = cexp1_00*exp(-br);
 220             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 221             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 222
 223             /* Update potential sums from outer loop */
 224             velecsum        += velec;
 225             vvdwsum         += vvdw;
 226
 227             fscal            = felec+fvdw;
 228
 229             /* Calculate temporary vectorial force */
 230             tx               = fscal*dx00;
 231             ty               = fscal*dy00;
 232             tz               = fscal*dz00;
 233
 234             /* Update vectorial force */
 235             fix0            += tx;
 236             fiy0            += ty;
 237             fiz0            += tz;
 238             f[j_coord_offset+DIM*0+XX] -= tx;
 239             f[j_coord_offset+DIM*0+YY] -= ty;
 240             f[j_coord_offset+DIM*0+ZZ] -= tz;
 241
 242             /**************************
 243              * CALCULATE INTERACTIONS *
 244              **************************/
 245
 246             r10              = rsq10*rinv10;
 247
 248             qq10             = iq1*jq0;
 249
 250             /* Calculate table index by multiplying r with table scale and truncate to integer */
 251             rt               = r10*vftabscale;
 252             vfitab           = rt;
 253             vfeps            = rt-vfitab;
 254             vfitab           = 1*4*vfitab;
 255
 256             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 257             Y                = vftab[vfitab];
 258             F                = vftab[vfitab+1];
 259             Geps             = vfeps*vftab[vfitab+2];
 260             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 261             Fp               = F+Geps+Heps2;
 262             VV               = Y+vfeps*Fp;
 263             velec            = qq10*VV;
 264             FF               = Fp+Geps+2.0*Heps2;
 265             felec            = -qq10*FF*vftabscale*rinv10;
 266
 267             /* Update potential sums from outer loop */
 268             velecsum        += velec;
 269
 270             fscal            = felec;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = fscal*dx10;
 274             ty               = fscal*dy10;
 275             tz               = fscal*dz10;
 276
 277             /* Update vectorial force */
 278             fix1            += tx;
 279             fiy1            += ty;
 280             fiz1            += 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             r20              = rsq20*rinv20;
 290
 291             qq20             = iq2*jq0;
 292
 293             /* Calculate table index by multiplying r with table scale and truncate to integer */
 294             rt               = r20*vftabscale;
 295             vfitab           = rt;
 296             vfeps            = rt-vfitab;
 297             vfitab           = 1*4*vfitab;
 298
 299             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 300             Y                = vftab[vfitab];
 301             F                = vftab[vfitab+1];
 302             Geps             = vfeps*vftab[vfitab+2];
 303             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 304             Fp               = F+Geps+Heps2;
 305             VV               = Y+vfeps*Fp;
 306             velec            = qq20*VV;
 307             FF               = Fp+Geps+2.0*Heps2;
 308             felec            = -qq20*FF*vftabscale*rinv20;
 309
 310             /* Update potential sums from outer loop */
 311             velecsum        += velec;
 312
 313             fscal            = felec;
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = fscal*dx20;
 317             ty               = fscal*dy20;
 318             tz               = fscal*dz20;
 319
 320             /* Update vectorial force */
 321             fix2            += tx;
 322             fiy2            += ty;
 323             fiz2            += tz;
 324             f[j_coord_offset+DIM*0+XX] -= tx;
 325             f[j_coord_offset+DIM*0+YY] -= ty;
 326             f[j_coord_offset+DIM*0+ZZ] -= tz;
 327
 328             /* Inner loop uses 165 flops */
 329         }
 330         /* End of innermost loop */
 331
 332         tx = ty = tz = 0;
 333         f[i_coord_offset+DIM*0+XX] += fix0;
 334         f[i_coord_offset+DIM*0+YY] += fiy0;
 335         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 336         tx                         += fix0;
 337         ty                         += fiy0;
 338         tz                         += fiz0;
 339         f[i_coord_offset+DIM*1+XX] += fix1;
 340         f[i_coord_offset+DIM*1+YY] += fiy1;
 341         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 342         tx                         += fix1;
 343         ty                         += fiy1;
 344         tz                         += fiz1;
 345         f[i_coord_offset+DIM*2+XX] += fix2;
 346         f[i_coord_offset+DIM*2+YY] += fiy2;
 347         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 348         tx                         += fix2;
 349         ty                         += fiy2;
 350         tz                         += fiz2;
 351         fshift[i_shift_offset+XX]  += tx;
 352         fshift[i_shift_offset+YY]  += ty;
 353         fshift[i_shift_offset+ZZ]  += tz;
 354
 355         ggid                        = gid[iidx];
 356         /* Update potential energies */
 357         kernel_data->energygrp_elec[ggid] += velecsum;
 358         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 359
 360         /* Increment number of inner iterations */
 361         inneriter                  += j_index_end - j_index_start;
 362
 363         /* Outer loop uses 32 flops */
 364     }
 365
 366     /* Increment number of outer iterations */
 367     outeriter        += nri;
 368
 369     /* Update outer/inner flops */
 370
 371     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*165);
 372 }
 373 /*
 374  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW3P1_F_c
 375  * Electrostatics interaction: CubicSplineTable
 376  * VdW interaction:            Buckingham
 377  * Geometry:                   Water3-Particle
 378  * Calculate force/pot:        Force
 379  */
 380 void
 381 nb_kernel_ElecCSTab_VdwBham_GeomW3P1_F_c
 382                     (t_nblist * gmx_restrict                nlist,
 383                      rvec * gmx_restrict                    xx,
 384                      rvec * gmx_restrict                    ff,
 385                      t_forcerec * gmx_restrict              fr,
 386                      t_mdatoms * gmx_restrict               mdatoms,
 387                      nb_kernel_data_t * gmx_restrict        kernel_data,
 388                      t_nrnb * gmx_restrict                  nrnb)
 389 {
 390     int              i_shift_offset,i_coord_offset,j_coord_offset;
 391     int              j_index_start,j_index_end;
 392     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 393     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 394     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 395     real             *shiftvec,*fshift,*x,*f;
 396     int              vdwioffset0;
 397     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 398     int              vdwioffset1;
 399     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 400     int              vdwioffset2;
 401     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 402     int              vdwjidx0;
 403     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 404     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 405     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 406     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 407     real             velec,felec,velecsum,facel,crf,krf,krf2;
 408     real             *charge;
 409     int              nvdwtype;
 410     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 411     int              *vdwtype;
 412     real             *vdwparam;
 413     int              vfitab;
 414     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 415     real             *vftab;
 416
 417     x                = xx[0];
 418     f                = ff[0];
 419
 420     nri              = nlist->nri;
 421     iinr             = nlist->iinr;
 422     jindex           = nlist->jindex;
 423     jjnr             = nlist->jjnr;
 424     shiftidx         = nlist->shift;
 425     gid              = nlist->gid;
 426     shiftvec         = fr->shift_vec[0];
 427     fshift           = fr->fshift[0];
 428     facel            = fr->epsfac;
 429     charge           = mdatoms->chargeA;
 430     nvdwtype         = fr->ntype;
 431     vdwparam         = fr->nbfp;
 432     vdwtype          = mdatoms->typeA;
 433
 434     vftab            = kernel_data->table_elec->data;
 435     vftabscale       = kernel_data->table_elec->scale;
 436
 437     /* Setup water-specific parameters */
 438     inr              = nlist->iinr[0];
 439     iq0              = facel*charge[inr+0];
 440     iq1              = facel*charge[inr+1];
 441     iq2              = facel*charge[inr+2];
 442     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 443
 444     outeriter        = 0;
 445     inneriter        = 0;
 446
 447     /* Start outer loop over neighborlists */
 448     for(iidx=0; iidx<nri; iidx++)
 449     {
 450         /* Load shift vector for this list */
 451         i_shift_offset   = DIM*shiftidx[iidx];
 452         shX              = shiftvec[i_shift_offset+XX];
 453         shY              = shiftvec[i_shift_offset+YY];
 454         shZ              = shiftvec[i_shift_offset+ZZ];
 455
 456         /* Load limits for loop over neighbors */
 457         j_index_start    = jindex[iidx];
 458         j_index_end      = jindex[iidx+1];
 459
 460         /* Get outer coordinate index */
 461         inr              = iinr[iidx];
 462         i_coord_offset   = DIM*inr;
 463
 464         /* Load i particle coords and add shift vector */
 465         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 466         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 467         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 468         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 469         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 470         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 471         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 472         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 473         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 474
 475         fix0             = 0.0;
 476         fiy0             = 0.0;
 477         fiz0             = 0.0;
 478         fix1             = 0.0;
 479         fiy1             = 0.0;
 480         fiz1             = 0.0;
 481         fix2             = 0.0;
 482         fiy2             = 0.0;
 483         fiz2             = 0.0;
 484
 485         /* Start inner kernel loop */
 486         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 487         {
 488             /* Get j neighbor index, and coordinate index */
 489             jnr              = jjnr[jidx];
 490             j_coord_offset   = DIM*jnr;
 491
 492             /* load j atom coordinates */
 493             jx0              = x[j_coord_offset+DIM*0+XX];
 494             jy0              = x[j_coord_offset+DIM*0+YY];
 495             jz0              = x[j_coord_offset+DIM*0+ZZ];
 496
 497             /* Calculate displacement vector */
 498             dx00             = ix0 - jx0;
 499             dy00             = iy0 - jy0;
 500             dz00             = iz0 - jz0;
 501             dx10             = ix1 - jx0;
 502             dy10             = iy1 - jy0;
 503             dz10             = iz1 - jz0;
 504             dx20             = ix2 - jx0;
 505             dy20             = iy2 - jy0;
 506             dz20             = iz2 - jz0;
 507
 508             /* Calculate squared distance and things based on it */
 509             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 510             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 511             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 512
 513             rinv00           = gmx_invsqrt(rsq00);
 514             rinv10           = gmx_invsqrt(rsq10);
 515             rinv20           = gmx_invsqrt(rsq20);
 516
 517             rinvsq00         = rinv00*rinv00;
 518
 519             /* Load parameters for j particles */
 520             jq0              = charge[jnr+0];
 521             vdwjidx0         = 3*vdwtype[jnr+0];
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             r00              = rsq00*rinv00;
 528
 529             qq00             = iq0*jq0;
 530             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 531             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 532             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 533
 534             /* Calculate table index by multiplying r with table scale and truncate to integer */
 535             rt               = r00*vftabscale;
 536             vfitab           = rt;
 537             vfeps            = rt-vfitab;
 538             vfitab           = 1*4*vfitab;
 539
 540             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 541             F                = vftab[vfitab+1];
 542             Geps             = vfeps*vftab[vfitab+2];
 543             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 544             Fp               = F+Geps+Heps2;
 545             FF               = Fp+Geps+2.0*Heps2;
 546             felec            = -qq00*FF*vftabscale*rinv00;
 547
 548             /* BUCKINGHAM DISPERSION/REPULSION */
 549             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 550             vvdw6            = c6_00*rinvsix;
 551             br               = cexp2_00*r00;
 552             vvdwexp          = cexp1_00*exp(-br);
 553             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 554
 555             fscal            = felec+fvdw;
 556
 557             /* Calculate temporary vectorial force */
 558             tx               = fscal*dx00;
 559             ty               = fscal*dy00;
 560             tz               = fscal*dz00;
 561
 562             /* Update vectorial force */
 563             fix0            += tx;
 564             fiy0            += ty;
 565             fiz0            += tz;
 566             f[j_coord_offset+DIM*0+XX] -= tx;
 567             f[j_coord_offset+DIM*0+YY] -= ty;
 568             f[j_coord_offset+DIM*0+ZZ] -= tz;
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             r10              = rsq10*rinv10;
 575
 576             qq10             = iq1*jq0;
 577
 578             /* Calculate table index by multiplying r with table scale and truncate to integer */
 579             rt               = r10*vftabscale;
 580             vfitab           = rt;
 581             vfeps            = rt-vfitab;
 582             vfitab           = 1*4*vfitab;
 583
 584             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 585             F                = vftab[vfitab+1];
 586             Geps             = vfeps*vftab[vfitab+2];
 587             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 588             Fp               = F+Geps+Heps2;
 589             FF               = Fp+Geps+2.0*Heps2;
 590             felec            = -qq10*FF*vftabscale*rinv10;
 591
 592             fscal            = felec;
 593
 594             /* Calculate temporary vectorial force */
 595             tx               = fscal*dx10;
 596             ty               = fscal*dy10;
 597             tz               = fscal*dz10;
 598
 599             /* Update vectorial force */
 600             fix1            += tx;
 601             fiy1            += ty;
 602             fiz1            += tz;
 603             f[j_coord_offset+DIM*0+XX] -= tx;
 604             f[j_coord_offset+DIM*0+YY] -= ty;
 605             f[j_coord_offset+DIM*0+ZZ] -= tz;
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             r20              = rsq20*rinv20;
 612
 613             qq20             = iq2*jq0;
 614
 615             /* Calculate table index by multiplying r with table scale and truncate to integer */
 616             rt               = r20*vftabscale;
 617             vfitab           = rt;
 618             vfeps            = rt-vfitab;
 619             vfitab           = 1*4*vfitab;
 620
 621             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 622             F                = vftab[vfitab+1];
 623             Geps             = vfeps*vftab[vfitab+2];
 624             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 625             Fp               = F+Geps+Heps2;
 626             FF               = Fp+Geps+2.0*Heps2;
 627             felec            = -qq20*FF*vftabscale*rinv20;
 628
 629             fscal            = felec;
 630
 631             /* Calculate temporary vectorial force */
 632             tx               = fscal*dx20;
 633             ty               = fscal*dy20;
 634             tz               = fscal*dz20;
 635
 636             /* Update vectorial force */
 637             fix2            += tx;
 638             fiy2            += ty;
 639             fiz2            += tz;
 640             f[j_coord_offset+DIM*0+XX] -= tx;
 641             f[j_coord_offset+DIM*0+YY] -= ty;
 642             f[j_coord_offset+DIM*0+ZZ] -= tz;
 643
 644             /* Inner loop uses 150 flops */
 645         }
 646         /* End of innermost loop */
 647
 648         tx = ty = tz = 0;
 649         f[i_coord_offset+DIM*0+XX] += fix0;
 650         f[i_coord_offset+DIM*0+YY] += fiy0;
 651         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 652         tx                         += fix0;
 653         ty                         += fiy0;
 654         tz                         += fiz0;
 655         f[i_coord_offset+DIM*1+XX] += fix1;
 656         f[i_coord_offset+DIM*1+YY] += fiy1;
 657         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 658         tx                         += fix1;
 659         ty                         += fiy1;
 660         tz                         += fiz1;
 661         f[i_coord_offset+DIM*2+XX] += fix2;
 662         f[i_coord_offset+DIM*2+YY] += fiy2;
 663         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 664         tx                         += fix2;
 665         ty                         += fiy2;
 666         tz                         += fiz2;
 667         fshift[i_shift_offset+XX]  += tx;
 668         fshift[i_shift_offset+YY]  += ty;
 669         fshift[i_shift_offset+ZZ]  += tz;
 670
 671         /* Increment number of inner iterations */
 672         inneriter                  += j_index_end - j_index_start;
 673
 674         /* Outer loop uses 30 flops */
 675     }
 676
 677     /* Increment number of outer iterations */
 678     outeriter        += nri;
 679
 680     /* Update outer/inner flops */
 681
 682     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*150);
 683 }