src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_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,
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  17  * Lesser General Public License for more details.
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  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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwCSTab_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_vdw->data;
 109     vftabscale       = kernel_data->table_elec_vdw->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             /* Load parameters for j particles */
 196             jq0              = charge[jnr+0];
 197             vdwjidx0         = 2*vdwtype[jnr+0];
 198
 199             /**************************
 200              * CALCULATE INTERACTIONS *
 201              **************************/
 202
 203             r00              = rsq00*rinv00;
 204
 205             qq00             = iq0*jq0;
 206             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 207             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 208
 209             /* Calculate table index by multiplying r with table scale and truncate to integer */
 210             rt               = r00*vftabscale;
 211             vfitab           = rt;
 212             vfeps            = rt-vfitab;
 213             vfitab           = 3*4*vfitab;
 214
 215             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 216             Y                = vftab[vfitab];
 217             F                = vftab[vfitab+1];
 218             Geps             = vfeps*vftab[vfitab+2];
 219             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 220             Fp               = F+Geps+Heps2;
 221             VV               = Y+vfeps*Fp;
 222             velec            = qq00*VV;
 223             FF               = Fp+Geps+2.0*Heps2;
 224             felec            = -qq00*FF*vftabscale*rinv00;
 225
 226             /* CUBIC SPLINE TABLE DISPERSION */
 227             vfitab          += 4;
 228             Y                = vftab[vfitab];
 229             F                = vftab[vfitab+1];
 230             Geps             = vfeps*vftab[vfitab+2];
 231             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 232             Fp               = F+Geps+Heps2;
 233             VV               = Y+vfeps*Fp;
 234             vvdw6            = c6_00*VV;
 235             FF               = Fp+Geps+2.0*Heps2;
 236             fvdw6            = c6_00*FF;
 237
 238             /* CUBIC SPLINE TABLE REPULSION */
 239             Y                = vftab[vfitab+4];
 240             F                = vftab[vfitab+5];
 241             Geps             = vfeps*vftab[vfitab+6];
 242             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 243             Fp               = F+Geps+Heps2;
 244             VV               = Y+vfeps*Fp;
 245             vvdw12           = c12_00*VV;
 246             FF               = Fp+Geps+2.0*Heps2;
 247             fvdw12           = c12_00*FF;
 248             vvdw             = vvdw12+vvdw6;
 249             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 250
 251             /* Update potential sums from outer loop */
 252             velecsum        += velec;
 253             vvdwsum         += vvdw;
 254
 255             fscal            = felec+fvdw;
 256
 257             /* Calculate temporary vectorial force */
 258             tx               = fscal*dx00;
 259             ty               = fscal*dy00;
 260             tz               = fscal*dz00;
 261
 262             /* Update vectorial force */
 263             fix0            += tx;
 264             fiy0            += ty;
 265             fiz0            += tz;
 266             f[j_coord_offset+DIM*0+XX] -= tx;
 267             f[j_coord_offset+DIM*0+YY] -= ty;
 268             f[j_coord_offset+DIM*0+ZZ] -= tz;
 269
 270             /**************************
 271              * CALCULATE INTERACTIONS *
 272              **************************/
 273
 274             r10              = rsq10*rinv10;
 275
 276             qq10             = iq1*jq0;
 277
 278             /* Calculate table index by multiplying r with table scale and truncate to integer */
 279             rt               = r10*vftabscale;
 280             vfitab           = rt;
 281             vfeps            = rt-vfitab;
 282             vfitab           = 3*4*vfitab;
 283
 284             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 285             Y                = vftab[vfitab];
 286             F                = vftab[vfitab+1];
 287             Geps             = vfeps*vftab[vfitab+2];
 288             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 289             Fp               = F+Geps+Heps2;
 290             VV               = Y+vfeps*Fp;
 291             velec            = qq10*VV;
 292             FF               = Fp+Geps+2.0*Heps2;
 293             felec            = -qq10*FF*vftabscale*rinv10;
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx10;
 302             ty               = fscal*dy10;
 303             tz               = fscal*dz10;
 304
 305             /* Update vectorial force */
 306             fix1            += tx;
 307             fiy1            += ty;
 308             fiz1            += tz;
 309             f[j_coord_offset+DIM*0+XX] -= tx;
 310             f[j_coord_offset+DIM*0+YY] -= ty;
 311             f[j_coord_offset+DIM*0+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r20              = rsq20*rinv20;
 318
 319             qq20             = iq2*jq0;
 320
 321             /* Calculate table index by multiplying r with table scale and truncate to integer */
 322             rt               = r20*vftabscale;
 323             vfitab           = rt;
 324             vfeps            = rt-vfitab;
 325             vfitab           = 3*4*vfitab;
 326
 327             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 328             Y                = vftab[vfitab];
 329             F                = vftab[vfitab+1];
 330             Geps             = vfeps*vftab[vfitab+2];
 331             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 332             Fp               = F+Geps+Heps2;
 333             VV               = Y+vfeps*Fp;
 334             velec            = qq20*VV;
 335             FF               = Fp+Geps+2.0*Heps2;
 336             felec            = -qq20*FF*vftabscale*rinv20;
 337
 338             /* Update potential sums from outer loop */
 339             velecsum        += velec;
 340
 341             fscal            = felec;
 342
 343             /* Calculate temporary vectorial force */
 344             tx               = fscal*dx20;
 345             ty               = fscal*dy20;
 346             tz               = fscal*dz20;
 347
 348             /* Update vectorial force */
 349             fix2            += tx;
 350             fiy2            += ty;
 351             fiz2            += tz;
 352             f[j_coord_offset+DIM*0+XX] -= tx;
 353             f[j_coord_offset+DIM*0+YY] -= ty;
 354             f[j_coord_offset+DIM*0+ZZ] -= tz;
 355
 356             /* Inner loop uses 157 flops */
 357         }
 358         /* End of innermost loop */
 359
 360         tx = ty = tz = 0;
 361         f[i_coord_offset+DIM*0+XX] += fix0;
 362         f[i_coord_offset+DIM*0+YY] += fiy0;
 363         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 364         tx                         += fix0;
 365         ty                         += fiy0;
 366         tz                         += fiz0;
 367         f[i_coord_offset+DIM*1+XX] += fix1;
 368         f[i_coord_offset+DIM*1+YY] += fiy1;
 369         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 370         tx                         += fix1;
 371         ty                         += fiy1;
 372         tz                         += fiz1;
 373         f[i_coord_offset+DIM*2+XX] += fix2;
 374         f[i_coord_offset+DIM*2+YY] += fiy2;
 375         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 376         tx                         += fix2;
 377         ty                         += fiy2;
 378         tz                         += fiz2;
 379         fshift[i_shift_offset+XX]  += tx;
 380         fshift[i_shift_offset+YY]  += ty;
 381         fshift[i_shift_offset+ZZ]  += tz;
 382
 383         ggid                        = gid[iidx];
 384         /* Update potential energies */
 385         kernel_data->energygrp_elec[ggid] += velecsum;
 386         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 387
 388         /* Increment number of inner iterations */
 389         inneriter                  += j_index_end - j_index_start;
 390
 391         /* Outer loop uses 32 flops */
 392     }
 393
 394     /* Increment number of outer iterations */
 395     outeriter        += nri;
 396
 397     /* Update outer/inner flops */
 398
 399     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*157);
 400 }
 401 /*
 402  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_c
 403  * Electrostatics interaction: CubicSplineTable
 404  * VdW interaction:            CubicSplineTable
 405  * Geometry:                   Water3-Particle
 406  * Calculate force/pot:        Force
 407  */
 408 void
 409 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_c
 410                     (t_nblist                    * gmx_restrict       nlist,
 411                      rvec                        * gmx_restrict          xx,
 412                      rvec                        * gmx_restrict          ff,
 413                      t_forcerec                  * gmx_restrict          fr,
 414                      t_mdatoms                   * gmx_restrict     mdatoms,
 415                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 416                      t_nrnb                      * gmx_restrict        nrnb)
 417 {
 418     int              i_shift_offset,i_coord_offset,j_coord_offset;
 419     int              j_index_start,j_index_end;
 420     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 421     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 422     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 423     real             *shiftvec,*fshift,*x,*f;
 424     int              vdwioffset0;
 425     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 426     int              vdwioffset1;
 427     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 428     int              vdwioffset2;
 429     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 430     int              vdwjidx0;
 431     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 432     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 433     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 434     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 435     real             velec,felec,velecsum,facel,crf,krf,krf2;
 436     real             *charge;
 437     int              nvdwtype;
 438     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 439     int              *vdwtype;
 440     real             *vdwparam;
 441     int              vfitab;
 442     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 443     real             *vftab;
 444
 445     x                = xx[0];
 446     f                = ff[0];
 447
 448     nri              = nlist->nri;
 449     iinr             = nlist->iinr;
 450     jindex           = nlist->jindex;
 451     jjnr             = nlist->jjnr;
 452     shiftidx         = nlist->shift;
 453     gid              = nlist->gid;
 454     shiftvec         = fr->shift_vec[0];
 455     fshift           = fr->fshift[0];
 456     facel            = fr->epsfac;
 457     charge           = mdatoms->chargeA;
 458     nvdwtype         = fr->ntype;
 459     vdwparam         = fr->nbfp;
 460     vdwtype          = mdatoms->typeA;
 461
 462     vftab            = kernel_data->table_elec_vdw->data;
 463     vftabscale       = kernel_data->table_elec_vdw->scale;
 464
 465     /* Setup water-specific parameters */
 466     inr              = nlist->iinr[0];
 467     iq0              = facel*charge[inr+0];
 468     iq1              = facel*charge[inr+1];
 469     iq2              = facel*charge[inr+2];
 470     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 471
 472     outeriter        = 0;
 473     inneriter        = 0;
 474
 475     /* Start outer loop over neighborlists */
 476     for(iidx=0; iidx<nri; iidx++)
 477     {
 478         /* Load shift vector for this list */
 479         i_shift_offset   = DIM*shiftidx[iidx];
 480         shX              = shiftvec[i_shift_offset+XX];
 481         shY              = shiftvec[i_shift_offset+YY];
 482         shZ              = shiftvec[i_shift_offset+ZZ];
 483
 484         /* Load limits for loop over neighbors */
 485         j_index_start    = jindex[iidx];
 486         j_index_end      = jindex[iidx+1];
 487
 488         /* Get outer coordinate index */
 489         inr              = iinr[iidx];
 490         i_coord_offset   = DIM*inr;
 491
 492         /* Load i particle coords and add shift vector */
 493         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 494         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 495         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 496         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 497         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 498         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 499         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 500         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 501         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 502
 503         fix0             = 0.0;
 504         fiy0             = 0.0;
 505         fiz0             = 0.0;
 506         fix1             = 0.0;
 507         fiy1             = 0.0;
 508         fiz1             = 0.0;
 509         fix2             = 0.0;
 510         fiy2             = 0.0;
 511         fiz2             = 0.0;
 512
 513         /* Start inner kernel loop */
 514         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 515         {
 516             /* Get j neighbor index, and coordinate index */
 517             jnr              = jjnr[jidx];
 518             j_coord_offset   = DIM*jnr;
 519
 520             /* load j atom coordinates */
 521             jx0              = x[j_coord_offset+DIM*0+XX];
 522             jy0              = x[j_coord_offset+DIM*0+YY];
 523             jz0              = x[j_coord_offset+DIM*0+ZZ];
 524
 525             /* Calculate displacement vector */
 526             dx00             = ix0 - jx0;
 527             dy00             = iy0 - jy0;
 528             dz00             = iz0 - jz0;
 529             dx10             = ix1 - jx0;
 530             dy10             = iy1 - jy0;
 531             dz10             = iz1 - jz0;
 532             dx20             = ix2 - jx0;
 533             dy20             = iy2 - jy0;
 534             dz20             = iz2 - jz0;
 535
 536             /* Calculate squared distance and things based on it */
 537             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 538             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 539             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 540
 541             rinv00           = gmx_invsqrt(rsq00);
 542             rinv10           = gmx_invsqrt(rsq10);
 543             rinv20           = gmx_invsqrt(rsq20);
 544
 545             /* Load parameters for j particles */
 546             jq0              = charge[jnr+0];
 547             vdwjidx0         = 2*vdwtype[jnr+0];
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             r00              = rsq00*rinv00;
 554
 555             qq00             = iq0*jq0;
 556             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 557             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 558
 559             /* Calculate table index by multiplying r with table scale and truncate to integer */
 560             rt               = r00*vftabscale;
 561             vfitab           = rt;
 562             vfeps            = rt-vfitab;
 563             vfitab           = 3*4*vfitab;
 564
 565             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 566             F                = vftab[vfitab+1];
 567             Geps             = vfeps*vftab[vfitab+2];
 568             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 569             Fp               = F+Geps+Heps2;
 570             FF               = Fp+Geps+2.0*Heps2;
 571             felec            = -qq00*FF*vftabscale*rinv00;
 572
 573             /* CUBIC SPLINE TABLE DISPERSION */
 574             vfitab          += 4;
 575             F                = vftab[vfitab+1];
 576             Geps             = vfeps*vftab[vfitab+2];
 577             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 578             Fp               = F+Geps+Heps2;
 579             FF               = Fp+Geps+2.0*Heps2;
 580             fvdw6            = c6_00*FF;
 581
 582             /* CUBIC SPLINE TABLE REPULSION */
 583             F                = vftab[vfitab+5];
 584             Geps             = vfeps*vftab[vfitab+6];
 585             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 586             Fp               = F+Geps+Heps2;
 587             FF               = Fp+Geps+2.0*Heps2;
 588             fvdw12           = c12_00*FF;
 589             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 590
 591             fscal            = felec+fvdw;
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = fscal*dx00;
 595             ty               = fscal*dy00;
 596             tz               = fscal*dz00;
 597
 598             /* Update vectorial force */
 599             fix0            += tx;
 600             fiy0            += ty;
 601             fiz0            += tz;
 602             f[j_coord_offset+DIM*0+XX] -= tx;
 603             f[j_coord_offset+DIM*0+YY] -= ty;
 604             f[j_coord_offset+DIM*0+ZZ] -= tz;
 605
 606             /**************************
 607              * CALCULATE INTERACTIONS *
 608              **************************/
 609
 610             r10              = rsq10*rinv10;
 611
 612             qq10             = iq1*jq0;
 613
 614             /* Calculate table index by multiplying r with table scale and truncate to integer */
 615             rt               = r10*vftabscale;
 616             vfitab           = rt;
 617             vfeps            = rt-vfitab;
 618             vfitab           = 3*4*vfitab;
 619
 620             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 621             F                = vftab[vfitab+1];
 622             Geps             = vfeps*vftab[vfitab+2];
 623             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 624             Fp               = F+Geps+Heps2;
 625             FF               = Fp+Geps+2.0*Heps2;
 626             felec            = -qq10*FF*vftabscale*rinv10;
 627
 628             fscal            = felec;
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = fscal*dx10;
 632             ty               = fscal*dy10;
 633             tz               = fscal*dz10;
 634
 635             /* Update vectorial force */
 636             fix1            += tx;
 637             fiy1            += ty;
 638             fiz1            += tz;
 639             f[j_coord_offset+DIM*0+XX] -= tx;
 640             f[j_coord_offset+DIM*0+YY] -= ty;
 641             f[j_coord_offset+DIM*0+ZZ] -= tz;
 642
 643             /**************************
 644              * CALCULATE INTERACTIONS *
 645              **************************/
 646
 647             r20              = rsq20*rinv20;
 648
 649             qq20             = iq2*jq0;
 650
 651             /* Calculate table index by multiplying r with table scale and truncate to integer */
 652             rt               = r20*vftabscale;
 653             vfitab           = rt;
 654             vfeps            = rt-vfitab;
 655             vfitab           = 3*4*vfitab;
 656
 657             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 658             F                = vftab[vfitab+1];
 659             Geps             = vfeps*vftab[vfitab+2];
 660             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 661             Fp               = F+Geps+Heps2;
 662             FF               = Fp+Geps+2.0*Heps2;
 663             felec            = -qq20*FF*vftabscale*rinv20;
 664
 665             fscal            = felec;
 666
 667             /* Calculate temporary vectorial force */
 668             tx               = fscal*dx20;
 669             ty               = fscal*dy20;
 670             tz               = fscal*dz20;
 671
 672             /* Update vectorial force */
 673             fix2            += tx;
 674             fiy2            += ty;
 675             fiz2            += tz;
 676             f[j_coord_offset+DIM*0+XX] -= tx;
 677             f[j_coord_offset+DIM*0+YY] -= ty;
 678             f[j_coord_offset+DIM*0+ZZ] -= tz;
 679
 680             /* Inner loop uses 137 flops */
 681         }
 682         /* End of innermost loop */
 683
 684         tx = ty = tz = 0;
 685         f[i_coord_offset+DIM*0+XX] += fix0;
 686         f[i_coord_offset+DIM*0+YY] += fiy0;
 687         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 688         tx                         += fix0;
 689         ty                         += fiy0;
 690         tz                         += fiz0;
 691         f[i_coord_offset+DIM*1+XX] += fix1;
 692         f[i_coord_offset+DIM*1+YY] += fiy1;
 693         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 694         tx                         += fix1;
 695         ty                         += fiy1;
 696         tz                         += fiz1;
 697         f[i_coord_offset+DIM*2+XX] += fix2;
 698         f[i_coord_offset+DIM*2+YY] += fiy2;
 699         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 700         tx                         += fix2;
 701         ty                         += fiy2;
 702         tz                         += fiz2;
 703         fshift[i_shift_offset+XX]  += tx;
 704         fshift[i_shift_offset+YY]  += ty;
 705         fshift[i_shift_offset+ZZ]  += tz;
 706
 707         /* Increment number of inner iterations */
 708         inneriter                  += j_index_end - j_index_start;
 709
 710         /* Outer loop uses 30 flops */
 711     }
 712
 713     /* Increment number of outer iterations */
 714     outeriter        += nri;
 715
 716     /* Update outer/inner flops */
 717
 718     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 719 }