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, 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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  34  */
  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_VdwCSTab_GeomW3P1_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwCSTab_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_vdw->data;
 111     vftabscale       = kernel_data->table_elec_vdw->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      = 2*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             /* 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           = 3*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             /* CUBIC SPLINE TABLE DISPERSION */
 229             vfitab          += 4;
 230             Y                = vftab[vfitab];
 231             F                = vftab[vfitab+1];
 232             Geps             = vfeps*vftab[vfitab+2];
 233             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 234             Fp               = F+Geps+Heps2;
 235             VV               = Y+vfeps*Fp;
 236             vvdw6            = c6_00*VV;
 237             FF               = Fp+Geps+2.0*Heps2;
 238             fvdw6            = c6_00*FF;
 239
 240             /* CUBIC SPLINE TABLE REPULSION */
 241             Y                = vftab[vfitab+4];
 242             F                = vftab[vfitab+5];
 243             Geps             = vfeps*vftab[vfitab+6];
 244             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 245             Fp               = F+Geps+Heps2;
 246             VV               = Y+vfeps*Fp;
 247             vvdw12           = c12_00*VV;
 248             FF               = Fp+Geps+2.0*Heps2;
 249             fvdw12           = c12_00*FF;
 250             vvdw             = vvdw12+vvdw6;
 251             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 252
 253             /* Update potential sums from outer loop */
 254             velecsum        += velec;
 255             vvdwsum         += vvdw;
 256
 257             fscal            = felec+fvdw;
 258
 259             /* Calculate temporary vectorial force */
 260             tx               = fscal*dx00;
 261             ty               = fscal*dy00;
 262             tz               = fscal*dz00;
 263
 264             /* Update vectorial force */
 265             fix0            += tx;
 266             fiy0            += ty;
 267             fiz0            += tz;
 268             f[j_coord_offset+DIM*0+XX] -= tx;
 269             f[j_coord_offset+DIM*0+YY] -= ty;
 270             f[j_coord_offset+DIM*0+ZZ] -= tz;
 271
 272             /**************************
 273              * CALCULATE INTERACTIONS *
 274              **************************/
 275
 276             r10              = rsq10*rinv10;
 277
 278             qq10             = iq1*jq0;
 279
 280             /* Calculate table index by multiplying r with table scale and truncate to integer */
 281             rt               = r10*vftabscale;
 282             vfitab           = rt;
 283             vfeps            = rt-vfitab;
 284             vfitab           = 3*4*vfitab;
 285
 286             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 287             Y                = vftab[vfitab];
 288             F                = vftab[vfitab+1];
 289             Geps             = vfeps*vftab[vfitab+2];
 290             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 291             Fp               = F+Geps+Heps2;
 292             VV               = Y+vfeps*Fp;
 293             velec            = qq10*VV;
 294             FF               = Fp+Geps+2.0*Heps2;
 295             felec            = -qq10*FF*vftabscale*rinv10;
 296
 297             /* Update potential sums from outer loop */
 298             velecsum        += velec;
 299
 300             fscal            = felec;
 301
 302             /* Calculate temporary vectorial force */
 303             tx               = fscal*dx10;
 304             ty               = fscal*dy10;
 305             tz               = fscal*dz10;
 306
 307             /* Update vectorial force */
 308             fix1            += tx;
 309             fiy1            += ty;
 310             fiz1            += tz;
 311             f[j_coord_offset+DIM*0+XX] -= tx;
 312             f[j_coord_offset+DIM*0+YY] -= ty;
 313             f[j_coord_offset+DIM*0+ZZ] -= tz;
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             r20              = rsq20*rinv20;
 320
 321             qq20             = iq2*jq0;
 322
 323             /* Calculate table index by multiplying r with table scale and truncate to integer */
 324             rt               = r20*vftabscale;
 325             vfitab           = rt;
 326             vfeps            = rt-vfitab;
 327             vfitab           = 3*4*vfitab;
 328
 329             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 330             Y                = vftab[vfitab];
 331             F                = vftab[vfitab+1];
 332             Geps             = vfeps*vftab[vfitab+2];
 333             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 334             Fp               = F+Geps+Heps2;
 335             VV               = Y+vfeps*Fp;
 336             velec            = qq20*VV;
 337             FF               = Fp+Geps+2.0*Heps2;
 338             felec            = -qq20*FF*vftabscale*rinv20;
 339
 340             /* Update potential sums from outer loop */
 341             velecsum        += velec;
 342
 343             fscal            = felec;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = fscal*dx20;
 347             ty               = fscal*dy20;
 348             tz               = fscal*dz20;
 349
 350             /* Update vectorial force */
 351             fix2            += tx;
 352             fiy2            += ty;
 353             fiz2            += tz;
 354             f[j_coord_offset+DIM*0+XX] -= tx;
 355             f[j_coord_offset+DIM*0+YY] -= ty;
 356             f[j_coord_offset+DIM*0+ZZ] -= tz;
 357
 358             /* Inner loop uses 157 flops */
 359         }
 360         /* End of innermost loop */
 361
 362         tx = ty = tz = 0;
 363         f[i_coord_offset+DIM*0+XX] += fix0;
 364         f[i_coord_offset+DIM*0+YY] += fiy0;
 365         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 366         tx                         += fix0;
 367         ty                         += fiy0;
 368         tz                         += fiz0;
 369         f[i_coord_offset+DIM*1+XX] += fix1;
 370         f[i_coord_offset+DIM*1+YY] += fiy1;
 371         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 372         tx                         += fix1;
 373         ty                         += fiy1;
 374         tz                         += fiz1;
 375         f[i_coord_offset+DIM*2+XX] += fix2;
 376         f[i_coord_offset+DIM*2+YY] += fiy2;
 377         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 378         tx                         += fix2;
 379         ty                         += fiy2;
 380         tz                         += fiz2;
 381         fshift[i_shift_offset+XX]  += tx;
 382         fshift[i_shift_offset+YY]  += ty;
 383         fshift[i_shift_offset+ZZ]  += tz;
 384
 385         ggid                        = gid[iidx];
 386         /* Update potential energies */
 387         kernel_data->energygrp_elec[ggid] += velecsum;
 388         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 389
 390         /* Increment number of inner iterations */
 391         inneriter                  += j_index_end - j_index_start;
 392
 393         /* Outer loop uses 32 flops */
 394     }
 395
 396     /* Increment number of outer iterations */
 397     outeriter        += nri;
 398
 399     /* Update outer/inner flops */
 400
 401     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*157);
 402 }
 403 /*
 404  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_c
 405  * Electrostatics interaction: CubicSplineTable
 406  * VdW interaction:            CubicSplineTable
 407  * Geometry:                   Water3-Particle
 408  * Calculate force/pot:        Force
 409  */
 410 void
 411 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_c
 412                     (t_nblist                    * gmx_restrict       nlist,
 413                      rvec                        * gmx_restrict          xx,
 414                      rvec                        * gmx_restrict          ff,
 415                      t_forcerec                  * gmx_restrict          fr,
 416                      t_mdatoms                   * gmx_restrict     mdatoms,
 417                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 418                      t_nrnb                      * gmx_restrict        nrnb)
 419 {
 420     int              i_shift_offset,i_coord_offset,j_coord_offset;
 421     int              j_index_start,j_index_end;
 422     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 423     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 424     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 425     real             *shiftvec,*fshift,*x,*f;
 426     int              vdwioffset0;
 427     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 428     int              vdwioffset1;
 429     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 430     int              vdwioffset2;
 431     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 432     int              vdwjidx0;
 433     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 434     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 435     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 436     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 437     real             velec,felec,velecsum,facel,crf,krf,krf2;
 438     real             *charge;
 439     int              nvdwtype;
 440     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 441     int              *vdwtype;
 442     real             *vdwparam;
 443     int              vfitab;
 444     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 445     real             *vftab;
 446
 447     x                = xx[0];
 448     f                = ff[0];
 449
 450     nri              = nlist->nri;
 451     iinr             = nlist->iinr;
 452     jindex           = nlist->jindex;
 453     jjnr             = nlist->jjnr;
 454     shiftidx         = nlist->shift;
 455     gid              = nlist->gid;
 456     shiftvec         = fr->shift_vec[0];
 457     fshift           = fr->fshift[0];
 458     facel            = fr->epsfac;
 459     charge           = mdatoms->chargeA;
 460     nvdwtype         = fr->ntype;
 461     vdwparam         = fr->nbfp;
 462     vdwtype          = mdatoms->typeA;
 463
 464     vftab            = kernel_data->table_elec_vdw->data;
 465     vftabscale       = kernel_data->table_elec_vdw->scale;
 466
 467     /* Setup water-specific parameters */
 468     inr              = nlist->iinr[0];
 469     iq0              = facel*charge[inr+0];
 470     iq1              = facel*charge[inr+1];
 471     iq2              = facel*charge[inr+2];
 472     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 473
 474     outeriter        = 0;
 475     inneriter        = 0;
 476
 477     /* Start outer loop over neighborlists */
 478     for(iidx=0; iidx<nri; iidx++)
 479     {
 480         /* Load shift vector for this list */
 481         i_shift_offset   = DIM*shiftidx[iidx];
 482         shX              = shiftvec[i_shift_offset+XX];
 483         shY              = shiftvec[i_shift_offset+YY];
 484         shZ              = shiftvec[i_shift_offset+ZZ];
 485
 486         /* Load limits for loop over neighbors */
 487         j_index_start    = jindex[iidx];
 488         j_index_end      = jindex[iidx+1];
 489
 490         /* Get outer coordinate index */
 491         inr              = iinr[iidx];
 492         i_coord_offset   = DIM*inr;
 493
 494         /* Load i particle coords and add shift vector */
 495         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 496         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 497         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 498         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 499         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 500         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 501         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 502         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 503         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 504
 505         fix0             = 0.0;
 506         fiy0             = 0.0;
 507         fiz0             = 0.0;
 508         fix1             = 0.0;
 509         fiy1             = 0.0;
 510         fiz1             = 0.0;
 511         fix2             = 0.0;
 512         fiy2             = 0.0;
 513         fiz2             = 0.0;
 514
 515         /* Start inner kernel loop */
 516         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 517         {
 518             /* Get j neighbor index, and coordinate index */
 519             jnr              = jjnr[jidx];
 520             j_coord_offset   = DIM*jnr;
 521
 522             /* load j atom coordinates */
 523             jx0              = x[j_coord_offset+DIM*0+XX];
 524             jy0              = x[j_coord_offset+DIM*0+YY];
 525             jz0              = x[j_coord_offset+DIM*0+ZZ];
 526
 527             /* Calculate displacement vector */
 528             dx00             = ix0 - jx0;
 529             dy00             = iy0 - jy0;
 530             dz00             = iz0 - jz0;
 531             dx10             = ix1 - jx0;
 532             dy10             = iy1 - jy0;
 533             dz10             = iz1 - jz0;
 534             dx20             = ix2 - jx0;
 535             dy20             = iy2 - jy0;
 536             dz20             = iz2 - jz0;
 537
 538             /* Calculate squared distance and things based on it */
 539             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 540             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 541             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 542
 543             rinv00           = gmx_invsqrt(rsq00);
 544             rinv10           = gmx_invsqrt(rsq10);
 545             rinv20           = gmx_invsqrt(rsq20);
 546
 547             /* Load parameters for j particles */
 548             jq0              = charge[jnr+0];
 549             vdwjidx0         = 2*vdwtype[jnr+0];
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             r00              = rsq00*rinv00;
 556
 557             qq00             = iq0*jq0;
 558             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 559             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 560
 561             /* Calculate table index by multiplying r with table scale and truncate to integer */
 562             rt               = r00*vftabscale;
 563             vfitab           = rt;
 564             vfeps            = rt-vfitab;
 565             vfitab           = 3*4*vfitab;
 566
 567             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 568             F                = vftab[vfitab+1];
 569             Geps             = vfeps*vftab[vfitab+2];
 570             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 571             Fp               = F+Geps+Heps2;
 572             FF               = Fp+Geps+2.0*Heps2;
 573             felec            = -qq00*FF*vftabscale*rinv00;
 574
 575             /* CUBIC SPLINE TABLE DISPERSION */
 576             vfitab          += 4;
 577             F                = vftab[vfitab+1];
 578             Geps             = vfeps*vftab[vfitab+2];
 579             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 580             Fp               = F+Geps+Heps2;
 581             FF               = Fp+Geps+2.0*Heps2;
 582             fvdw6            = c6_00*FF;
 583
 584             /* CUBIC SPLINE TABLE REPULSION */
 585             F                = vftab[vfitab+5];
 586             Geps             = vfeps*vftab[vfitab+6];
 587             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 588             Fp               = F+Geps+Heps2;
 589             FF               = Fp+Geps+2.0*Heps2;
 590             fvdw12           = c12_00*FF;
 591             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 592
 593             fscal            = felec+fvdw;
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = fscal*dx00;
 597             ty               = fscal*dy00;
 598             tz               = fscal*dz00;
 599
 600             /* Update vectorial force */
 601             fix0            += tx;
 602             fiy0            += ty;
 603             fiz0            += tz;
 604             f[j_coord_offset+DIM*0+XX] -= tx;
 605             f[j_coord_offset+DIM*0+YY] -= ty;
 606             f[j_coord_offset+DIM*0+ZZ] -= tz;
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             r10              = rsq10*rinv10;
 613
 614             qq10             = iq1*jq0;
 615
 616             /* Calculate table index by multiplying r with table scale and truncate to integer */
 617             rt               = r10*vftabscale;
 618             vfitab           = rt;
 619             vfeps            = rt-vfitab;
 620             vfitab           = 3*4*vfitab;
 621
 622             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 623             F                = vftab[vfitab+1];
 624             Geps             = vfeps*vftab[vfitab+2];
 625             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 626             Fp               = F+Geps+Heps2;
 627             FF               = Fp+Geps+2.0*Heps2;
 628             felec            = -qq10*FF*vftabscale*rinv10;
 629
 630             fscal            = felec;
 631
 632             /* Calculate temporary vectorial force */
 633             tx               = fscal*dx10;
 634             ty               = fscal*dy10;
 635             tz               = fscal*dz10;
 636
 637             /* Update vectorial force */
 638             fix1            += tx;
 639             fiy1            += ty;
 640             fiz1            += tz;
 641             f[j_coord_offset+DIM*0+XX] -= tx;
 642             f[j_coord_offset+DIM*0+YY] -= ty;
 643             f[j_coord_offset+DIM*0+ZZ] -= tz;
 644
 645             /**************************
 646              * CALCULATE INTERACTIONS *
 647              **************************/
 648
 649             r20              = rsq20*rinv20;
 650
 651             qq20             = iq2*jq0;
 652
 653             /* Calculate table index by multiplying r with table scale and truncate to integer */
 654             rt               = r20*vftabscale;
 655             vfitab           = rt;
 656             vfeps            = rt-vfitab;
 657             vfitab           = 3*4*vfitab;
 658
 659             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 660             F                = vftab[vfitab+1];
 661             Geps             = vfeps*vftab[vfitab+2];
 662             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 663             Fp               = F+Geps+Heps2;
 664             FF               = Fp+Geps+2.0*Heps2;
 665             felec            = -qq20*FF*vftabscale*rinv20;
 666
 667             fscal            = felec;
 668
 669             /* Calculate temporary vectorial force */
 670             tx               = fscal*dx20;
 671             ty               = fscal*dy20;
 672             tz               = fscal*dz20;
 673
 674             /* Update vectorial force */
 675             fix2            += tx;
 676             fiy2            += ty;
 677             fiz2            += tz;
 678             f[j_coord_offset+DIM*0+XX] -= tx;
 679             f[j_coord_offset+DIM*0+YY] -= ty;
 680             f[j_coord_offset+DIM*0+ZZ] -= tz;
 681
 682             /* Inner loop uses 137 flops */
 683         }
 684         /* End of innermost loop */
 685
 686         tx = ty = tz = 0;
 687         f[i_coord_offset+DIM*0+XX] += fix0;
 688         f[i_coord_offset+DIM*0+YY] += fiy0;
 689         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 690         tx                         += fix0;
 691         ty                         += fiy0;
 692         tz                         += fiz0;
 693         f[i_coord_offset+DIM*1+XX] += fix1;
 694         f[i_coord_offset+DIM*1+YY] += fiy1;
 695         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 696         tx                         += fix1;
 697         ty                         += fiy1;
 698         tz                         += fiz1;
 699         f[i_coord_offset+DIM*2+XX] += fix2;
 700         f[i_coord_offset+DIM*2+YY] += fiy2;
 701         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 702         tx                         += fix2;
 703         ty                         += fiy2;
 704         tz                         += fiz2;
 705         fshift[i_shift_offset+XX]  += tx;
 706         fshift[i_shift_offset+YY]  += ty;
 707         fshift[i_shift_offset+ZZ]  += tz;
 708
 709         /* Increment number of inner iterations */
 710         inneriter                  += j_index_end - j_index_start;
 711
 712         /* Outer loop uses 30 flops */
 713     }
 714
 715     /* Increment number of outer iterations */
 716     outeriter        += nri;
 717
 718     /* Update outer/inner flops */
 719
 720     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 721 }