src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_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  *
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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_ElecRFCut_VdwCSTab_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_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     krf              = fr->ic->k_rf;
 107     krf2             = krf*2.0;
 108     crf              = fr->ic->c_rf;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     vftab            = kernel_data->table_vdw->data;
 114     vftabscale       = kernel_data->table_vdw->scale;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = facel*charge[inr+0];
 119     iq1              = facel*charge[inr+1];
 120     iq2              = facel*charge[inr+2];
 121     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 122
 123     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 124     rcutoff          = fr->rcoulomb;
 125     rcutoff2         = rcutoff*rcutoff;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     /* Start outer loop over neighborlists */
 131     for(iidx=0; iidx<nri; iidx++)
 132     {
 133         /* Load shift vector for this list */
 134         i_shift_offset   = DIM*shiftidx[iidx];
 135         shX              = shiftvec[i_shift_offset+XX];
 136         shY              = shiftvec[i_shift_offset+YY];
 137         shZ              = shiftvec[i_shift_offset+ZZ];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 149         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 150         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 151         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 152         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 153         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 154         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 155         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 156         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 157
 158         fix0             = 0.0;
 159         fiy0             = 0.0;
 160         fiz0             = 0.0;
 161         fix1             = 0.0;
 162         fiy1             = 0.0;
 163         fiz1             = 0.0;
 164         fix2             = 0.0;
 165         fiy2             = 0.0;
 166         fiz2             = 0.0;
 167
 168         /* Reset potential sums */
 169         velecsum         = 0.0;
 170         vvdwsum          = 0.0;
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 174         {
 175             /* Get j neighbor index, and coordinate index */
 176             jnr              = jjnr[jidx];
 177             j_coord_offset   = DIM*jnr;
 178
 179             /* load j atom coordinates */
 180             jx0              = x[j_coord_offset+DIM*0+XX];
 181             jy0              = x[j_coord_offset+DIM*0+YY];
 182             jz0              = x[j_coord_offset+DIM*0+ZZ];
 183
 184             /* Calculate displacement vector */
 185             dx00             = ix0 - jx0;
 186             dy00             = iy0 - jy0;
 187             dz00             = iz0 - jz0;
 188             dx10             = ix1 - jx0;
 189             dy10             = iy1 - jy0;
 190             dz10             = iz1 - jz0;
 191             dx20             = ix2 - jx0;
 192             dy20             = iy2 - jy0;
 193             dz20             = iz2 - jz0;
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 197             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 198             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 199
 200             rinv00           = gmx_invsqrt(rsq00);
 201             rinv10           = gmx_invsqrt(rsq10);
 202             rinv20           = gmx_invsqrt(rsq20);
 203
 204             rinvsq00         = rinv00*rinv00;
 205             rinvsq10         = rinv10*rinv10;
 206             rinvsq20         = rinv20*rinv20;
 207
 208             /* Load parameters for j particles */
 209             jq0              = charge[jnr+0];
 210             vdwjidx0         = 2*vdwtype[jnr+0];
 211
 212             /**************************
 213              * CALCULATE INTERACTIONS *
 214              **************************/
 215
 216             if (rsq00<rcutoff2)
 217             {
 218
 219             r00              = rsq00*rinv00;
 220
 221             qq00             = iq0*jq0;
 222             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 223             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 224
 225             /* Calculate table index by multiplying r with table scale and truncate to integer */
 226             rt               = r00*vftabscale;
 227             vfitab           = rt;
 228             vfeps            = rt-vfitab;
 229             vfitab           = 2*4*vfitab;
 230
 231             /* REACTION-FIELD ELECTROSTATICS */
 232             velec            = qq00*(rinv00+krf*rsq00-crf);
 233             felec            = qq00*(rinv00*rinvsq00-krf2);
 234
 235             /* CUBIC SPLINE TABLE DISPERSION */
 236             vfitab          += 0;
 237             Y                = vftab[vfitab];
 238             F                = vftab[vfitab+1];
 239             Geps             = vfeps*vftab[vfitab+2];
 240             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 241             Fp               = F+Geps+Heps2;
 242             VV               = Y+vfeps*Fp;
 243             vvdw6            = c6_00*VV;
 244             FF               = Fp+Geps+2.0*Heps2;
 245             fvdw6            = c6_00*FF;
 246
 247             /* CUBIC SPLINE TABLE REPULSION */
 248             Y                = vftab[vfitab+4];
 249             F                = vftab[vfitab+5];
 250             Geps             = vfeps*vftab[vfitab+6];
 251             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 252             Fp               = F+Geps+Heps2;
 253             VV               = Y+vfeps*Fp;
 254             vvdw12           = c12_00*VV;
 255             FF               = Fp+Geps+2.0*Heps2;
 256             fvdw12           = c12_00*FF;
 257             vvdw             = vvdw12+vvdw6;
 258             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 259
 260             /* Update potential sums from outer loop */
 261             velecsum        += velec;
 262             vvdwsum         += vvdw;
 263
 264             fscal            = felec+fvdw;
 265
 266             /* Calculate temporary vectorial force */
 267             tx               = fscal*dx00;
 268             ty               = fscal*dy00;
 269             tz               = fscal*dz00;
 270
 271             /* Update vectorial force */
 272             fix0            += tx;
 273             fiy0            += ty;
 274             fiz0            += tz;
 275             f[j_coord_offset+DIM*0+XX] -= tx;
 276             f[j_coord_offset+DIM*0+YY] -= ty;
 277             f[j_coord_offset+DIM*0+ZZ] -= tz;
 278
 279             }
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             if (rsq10<rcutoff2)
 286             {
 287
 288             qq10             = iq1*jq0;
 289
 290             /* REACTION-FIELD ELECTROSTATICS */
 291             velec            = qq10*(rinv10+krf*rsq10-crf);
 292             felec            = qq10*(rinv10*rinvsq10-krf2);
 293
 294             /* Update potential sums from outer loop */
 295             velecsum        += velec;
 296
 297             fscal            = felec;
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = fscal*dx10;
 301             ty               = fscal*dy10;
 302             tz               = fscal*dz10;
 303
 304             /* Update vectorial force */
 305             fix1            += tx;
 306             fiy1            += ty;
 307             fiz1            += tz;
 308             f[j_coord_offset+DIM*0+XX] -= tx;
 309             f[j_coord_offset+DIM*0+YY] -= ty;
 310             f[j_coord_offset+DIM*0+ZZ] -= tz;
 311
 312             }
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             if (rsq20<rcutoff2)
 319             {
 320
 321             qq20             = iq2*jq0;
 322
 323             /* REACTION-FIELD ELECTROSTATICS */
 324             velec            = qq20*(rinv20+krf*rsq20-crf);
 325             felec            = qq20*(rinv20*rinvsq20-krf2);
 326
 327             /* Update potential sums from outer loop */
 328             velecsum        += velec;
 329
 330             fscal            = felec;
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = fscal*dx20;
 334             ty               = fscal*dy20;
 335             tz               = fscal*dz20;
 336
 337             /* Update vectorial force */
 338             fix2            += tx;
 339             fiy2            += ty;
 340             fiz2            += tz;
 341             f[j_coord_offset+DIM*0+XX] -= tx;
 342             f[j_coord_offset+DIM*0+YY] -= ty;
 343             f[j_coord_offset+DIM*0+ZZ] -= tz;
 344
 345             }
 346
 347             /* Inner loop uses 130 flops */
 348         }
 349         /* End of innermost loop */
 350
 351         tx = ty = tz = 0;
 352         f[i_coord_offset+DIM*0+XX] += fix0;
 353         f[i_coord_offset+DIM*0+YY] += fiy0;
 354         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 355         tx                         += fix0;
 356         ty                         += fiy0;
 357         tz                         += fiz0;
 358         f[i_coord_offset+DIM*1+XX] += fix1;
 359         f[i_coord_offset+DIM*1+YY] += fiy1;
 360         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 361         tx                         += fix1;
 362         ty                         += fiy1;
 363         tz                         += fiz1;
 364         f[i_coord_offset+DIM*2+XX] += fix2;
 365         f[i_coord_offset+DIM*2+YY] += fiy2;
 366         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 367         tx                         += fix2;
 368         ty                         += fiy2;
 369         tz                         += fiz2;
 370         fshift[i_shift_offset+XX]  += tx;
 371         fshift[i_shift_offset+YY]  += ty;
 372         fshift[i_shift_offset+ZZ]  += tz;
 373
 374         ggid                        = gid[iidx];
 375         /* Update potential energies */
 376         kernel_data->energygrp_elec[ggid] += velecsum;
 377         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 378
 379         /* Increment number of inner iterations */
 380         inneriter                  += j_index_end - j_index_start;
 381
 382         /* Outer loop uses 32 flops */
 383     }
 384
 385     /* Increment number of outer iterations */
 386     outeriter        += nri;
 387
 388     /* Update outer/inner flops */
 389
 390     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*130);
 391 }
 392 /*
 393  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
 394  * Electrostatics interaction: ReactionField
 395  * VdW interaction:            CubicSplineTable
 396  * Geometry:                   Water3-Particle
 397  * Calculate force/pot:        Force
 398  */
 399 void
 400 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
 401                     (t_nblist                    * gmx_restrict       nlist,
 402                      rvec                        * gmx_restrict          xx,
 403                      rvec                        * gmx_restrict          ff,
 404                      t_forcerec                  * gmx_restrict          fr,
 405                      t_mdatoms                   * gmx_restrict     mdatoms,
 406                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 407                      t_nrnb                      * gmx_restrict        nrnb)
 408 {
 409     int              i_shift_offset,i_coord_offset,j_coord_offset;
 410     int              j_index_start,j_index_end;
 411     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 412     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 413     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 414     real             *shiftvec,*fshift,*x,*f;
 415     int              vdwioffset0;
 416     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 417     int              vdwioffset1;
 418     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 419     int              vdwioffset2;
 420     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 421     int              vdwjidx0;
 422     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 423     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 424     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 425     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 426     real             velec,felec,velecsum,facel,crf,krf,krf2;
 427     real             *charge;
 428     int              nvdwtype;
 429     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 430     int              *vdwtype;
 431     real             *vdwparam;
 432     int              vfitab;
 433     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 434     real             *vftab;
 435
 436     x                = xx[0];
 437     f                = ff[0];
 438
 439     nri              = nlist->nri;
 440     iinr             = nlist->iinr;
 441     jindex           = nlist->jindex;
 442     jjnr             = nlist->jjnr;
 443     shiftidx         = nlist->shift;
 444     gid              = nlist->gid;
 445     shiftvec         = fr->shift_vec[0];
 446     fshift           = fr->fshift[0];
 447     facel            = fr->epsfac;
 448     charge           = mdatoms->chargeA;
 449     krf              = fr->ic->k_rf;
 450     krf2             = krf*2.0;
 451     crf              = fr->ic->c_rf;
 452     nvdwtype         = fr->ntype;
 453     vdwparam         = fr->nbfp;
 454     vdwtype          = mdatoms->typeA;
 455
 456     vftab            = kernel_data->table_vdw->data;
 457     vftabscale       = kernel_data->table_vdw->scale;
 458
 459     /* Setup water-specific parameters */
 460     inr              = nlist->iinr[0];
 461     iq0              = facel*charge[inr+0];
 462     iq1              = facel*charge[inr+1];
 463     iq2              = facel*charge[inr+2];
 464     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 465
 466     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 467     rcutoff          = fr->rcoulomb;
 468     rcutoff2         = rcutoff*rcutoff;
 469
 470     outeriter        = 0;
 471     inneriter        = 0;
 472
 473     /* Start outer loop over neighborlists */
 474     for(iidx=0; iidx<nri; iidx++)
 475     {
 476         /* Load shift vector for this list */
 477         i_shift_offset   = DIM*shiftidx[iidx];
 478         shX              = shiftvec[i_shift_offset+XX];
 479         shY              = shiftvec[i_shift_offset+YY];
 480         shZ              = shiftvec[i_shift_offset+ZZ];
 481
 482         /* Load limits for loop over neighbors */
 483         j_index_start    = jindex[iidx];
 484         j_index_end      = jindex[iidx+1];
 485
 486         /* Get outer coordinate index */
 487         inr              = iinr[iidx];
 488         i_coord_offset   = DIM*inr;
 489
 490         /* Load i particle coords and add shift vector */
 491         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 492         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 493         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 494         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 495         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 496         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 497         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 498         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 499         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 500
 501         fix0             = 0.0;
 502         fiy0             = 0.0;
 503         fiz0             = 0.0;
 504         fix1             = 0.0;
 505         fiy1             = 0.0;
 506         fiz1             = 0.0;
 507         fix2             = 0.0;
 508         fiy2             = 0.0;
 509         fiz2             = 0.0;
 510
 511         /* Start inner kernel loop */
 512         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 513         {
 514             /* Get j neighbor index, and coordinate index */
 515             jnr              = jjnr[jidx];
 516             j_coord_offset   = DIM*jnr;
 517
 518             /* load j atom coordinates */
 519             jx0              = x[j_coord_offset+DIM*0+XX];
 520             jy0              = x[j_coord_offset+DIM*0+YY];
 521             jz0              = x[j_coord_offset+DIM*0+ZZ];
 522
 523             /* Calculate displacement vector */
 524             dx00             = ix0 - jx0;
 525             dy00             = iy0 - jy0;
 526             dz00             = iz0 - jz0;
 527             dx10             = ix1 - jx0;
 528             dy10             = iy1 - jy0;
 529             dz10             = iz1 - jz0;
 530             dx20             = ix2 - jx0;
 531             dy20             = iy2 - jy0;
 532             dz20             = iz2 - jz0;
 533
 534             /* Calculate squared distance and things based on it */
 535             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 536             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 537             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 538
 539             rinv00           = gmx_invsqrt(rsq00);
 540             rinv10           = gmx_invsqrt(rsq10);
 541             rinv20           = gmx_invsqrt(rsq20);
 542
 543             rinvsq00         = rinv00*rinv00;
 544             rinvsq10         = rinv10*rinv10;
 545             rinvsq20         = rinv20*rinv20;
 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             if (rsq00<rcutoff2)
 556             {
 557
 558             r00              = rsq00*rinv00;
 559
 560             qq00             = iq0*jq0;
 561             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 562             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 563
 564             /* Calculate table index by multiplying r with table scale and truncate to integer */
 565             rt               = r00*vftabscale;
 566             vfitab           = rt;
 567             vfeps            = rt-vfitab;
 568             vfitab           = 2*4*vfitab;
 569
 570             /* REACTION-FIELD ELECTROSTATICS */
 571             felec            = qq00*(rinv00*rinvsq00-krf2);
 572
 573             /* CUBIC SPLINE TABLE DISPERSION */
 574             vfitab          += 0;
 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
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             if (rsq10<rcutoff2)
 613             {
 614
 615             qq10             = iq1*jq0;
 616
 617             /* REACTION-FIELD ELECTROSTATICS */
 618             felec            = qq10*(rinv10*rinvsq10-krf2);
 619
 620             fscal            = felec;
 621
 622             /* Calculate temporary vectorial force */
 623             tx               = fscal*dx10;
 624             ty               = fscal*dy10;
 625             tz               = fscal*dz10;
 626
 627             /* Update vectorial force */
 628             fix1            += tx;
 629             fiy1            += ty;
 630             fiz1            += tz;
 631             f[j_coord_offset+DIM*0+XX] -= tx;
 632             f[j_coord_offset+DIM*0+YY] -= ty;
 633             f[j_coord_offset+DIM*0+ZZ] -= tz;
 634
 635             }
 636
 637             /**************************
 638              * CALCULATE INTERACTIONS *
 639              **************************/
 640
 641             if (rsq20<rcutoff2)
 642             {
 643
 644             qq20             = iq2*jq0;
 645
 646             /* REACTION-FIELD ELECTROSTATICS */
 647             felec            = qq20*(rinv20*rinvsq20-krf2);
 648
 649             fscal            = felec;
 650
 651             /* Calculate temporary vectorial force */
 652             tx               = fscal*dx20;
 653             ty               = fscal*dy20;
 654             tz               = fscal*dz20;
 655
 656             /* Update vectorial force */
 657             fix2            += tx;
 658             fiy2            += ty;
 659             fiz2            += tz;
 660             f[j_coord_offset+DIM*0+XX] -= tx;
 661             f[j_coord_offset+DIM*0+YY] -= ty;
 662             f[j_coord_offset+DIM*0+ZZ] -= tz;
 663
 664             }
 665
 666             /* Inner loop uses 107 flops */
 667         }
 668         /* End of innermost loop */
 669
 670         tx = ty = tz = 0;
 671         f[i_coord_offset+DIM*0+XX] += fix0;
 672         f[i_coord_offset+DIM*0+YY] += fiy0;
 673         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 674         tx                         += fix0;
 675         ty                         += fiy0;
 676         tz                         += fiz0;
 677         f[i_coord_offset+DIM*1+XX] += fix1;
 678         f[i_coord_offset+DIM*1+YY] += fiy1;
 679         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 680         tx                         += fix1;
 681         ty                         += fiy1;
 682         tz                         += fiz1;
 683         f[i_coord_offset+DIM*2+XX] += fix2;
 684         f[i_coord_offset+DIM*2+YY] += fiy2;
 685         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 686         tx                         += fix2;
 687         ty                         += fiy2;
 688         tz                         += fiz2;
 689         fshift[i_shift_offset+XX]  += tx;
 690         fshift[i_shift_offset+YY]  += ty;
 691         fshift[i_shift_offset+ZZ]  += tz;
 692
 693         /* Increment number of inner iterations */
 694         inneriter                  += j_index_end - j_index_start;
 695
 696         /* Outer loop uses 30 flops */
 697     }
 698
 699     /* Increment number of outer iterations */
 700     outeriter        += nri;
 701
 702     /* Update outer/inner flops */
 703
 704     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 705 }