src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_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.
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     int              vfitab;
  90     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  91     real             *vftab;
  92
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = fr->epsfac;
 105     charge           = mdatoms->chargeA;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     vftab            = kernel_data->table_elec->data;
 111     vftabscale       = kernel_data->table_elec->scale;
 112
 113     /* Setup water-specific parameters */
 114     inr              = nlist->iinr[0];
 115     iq0              = facel*charge[inr+0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118     vdwioffset0      = 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             rinvsq00         = rinv00*rinv00;
 198
 199             /* Load parameters for j particles */
 200             jq0              = charge[jnr+0];
 201             vdwjidx0         = 2*vdwtype[jnr+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             r00              = rsq00*rinv00;
 208
 209             qq00             = iq0*jq0;
 210             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 211             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 212
 213             /* Calculate table index by multiplying r with table scale and truncate to integer */
 214             rt               = r00*vftabscale;
 215             vfitab           = rt;
 216             vfeps            = rt-vfitab;
 217             vfitab           = 1*4*vfitab;
 218
 219             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 220             Y                = vftab[vfitab];
 221             F                = vftab[vfitab+1];
 222             Geps             = vfeps*vftab[vfitab+2];
 223             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 224             Fp               = F+Geps+Heps2;
 225             VV               = Y+vfeps*Fp;
 226             velec            = qq00*VV;
 227             FF               = Fp+Geps+2.0*Heps2;
 228             felec            = -qq00*FF*vftabscale*rinv00;
 229
 230             /* LENNARD-JONES DISPERSION/REPULSION */
 231
 232             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 233             vvdw6            = c6_00*rinvsix;
 234             vvdw12           = c12_00*rinvsix*rinvsix;
 235             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 236             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 237
 238             /* Update potential sums from outer loop */
 239             velecsum        += velec;
 240             vvdwsum         += vvdw;
 241
 242             fscal            = felec+fvdw;
 243
 244             /* Calculate temporary vectorial force */
 245             tx               = fscal*dx00;
 246             ty               = fscal*dy00;
 247             tz               = fscal*dz00;
 248
 249             /* Update vectorial force */
 250             fix0            += tx;
 251             fiy0            += ty;
 252             fiz0            += tz;
 253             f[j_coord_offset+DIM*0+XX] -= tx;
 254             f[j_coord_offset+DIM*0+YY] -= ty;
 255             f[j_coord_offset+DIM*0+ZZ] -= tz;
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             r10              = rsq10*rinv10;
 262
 263             qq10             = iq1*jq0;
 264
 265             /* Calculate table index by multiplying r with table scale and truncate to integer */
 266             rt               = r10*vftabscale;
 267             vfitab           = rt;
 268             vfeps            = rt-vfitab;
 269             vfitab           = 1*4*vfitab;
 270
 271             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 272             Y                = vftab[vfitab];
 273             F                = vftab[vfitab+1];
 274             Geps             = vfeps*vftab[vfitab+2];
 275             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 276             Fp               = F+Geps+Heps2;
 277             VV               = Y+vfeps*Fp;
 278             velec            = qq10*VV;
 279             FF               = Fp+Geps+2.0*Heps2;
 280             felec            = -qq10*FF*vftabscale*rinv10;
 281
 282             /* Update potential sums from outer loop */
 283             velecsum        += velec;
 284
 285             fscal            = felec;
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = fscal*dx10;
 289             ty               = fscal*dy10;
 290             tz               = fscal*dz10;
 291
 292             /* Update vectorial force */
 293             fix1            += tx;
 294             fiy1            += ty;
 295             fiz1            += tz;
 296             f[j_coord_offset+DIM*0+XX] -= tx;
 297             f[j_coord_offset+DIM*0+YY] -= ty;
 298             f[j_coord_offset+DIM*0+ZZ] -= tz;
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             r20              = rsq20*rinv20;
 305
 306             qq20             = iq2*jq0;
 307
 308             /* Calculate table index by multiplying r with table scale and truncate to integer */
 309             rt               = r20*vftabscale;
 310             vfitab           = rt;
 311             vfeps            = rt-vfitab;
 312             vfitab           = 1*4*vfitab;
 313
 314             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 315             Y                = vftab[vfitab];
 316             F                = vftab[vfitab+1];
 317             Geps             = vfeps*vftab[vfitab+2];
 318             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 319             Fp               = F+Geps+Heps2;
 320             VV               = Y+vfeps*Fp;
 321             velec            = qq20*VV;
 322             FF               = Fp+Geps+2.0*Heps2;
 323             felec            = -qq20*FF*vftabscale*rinv20;
 324
 325             /* Update potential sums from outer loop */
 326             velecsum        += velec;
 327
 328             fscal            = felec;
 329
 330             /* Calculate temporary vectorial force */
 331             tx               = fscal*dx20;
 332             ty               = fscal*dy20;
 333             tz               = fscal*dz20;
 334
 335             /* Update vectorial force */
 336             fix2            += tx;
 337             fiy2            += ty;
 338             fiz2            += tz;
 339             f[j_coord_offset+DIM*0+XX] -= tx;
 340             f[j_coord_offset+DIM*0+YY] -= ty;
 341             f[j_coord_offset+DIM*0+ZZ] -= tz;
 342
 343             /* Inner loop uses 139 flops */
 344         }
 345         /* End of innermost loop */
 346
 347         tx = ty = tz = 0;
 348         f[i_coord_offset+DIM*0+XX] += fix0;
 349         f[i_coord_offset+DIM*0+YY] += fiy0;
 350         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 351         tx                         += fix0;
 352         ty                         += fiy0;
 353         tz                         += fiz0;
 354         f[i_coord_offset+DIM*1+XX] += fix1;
 355         f[i_coord_offset+DIM*1+YY] += fiy1;
 356         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 357         tx                         += fix1;
 358         ty                         += fiy1;
 359         tz                         += fiz1;
 360         f[i_coord_offset+DIM*2+XX] += fix2;
 361         f[i_coord_offset+DIM*2+YY] += fiy2;
 362         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 363         tx                         += fix2;
 364         ty                         += fiy2;
 365         tz                         += fiz2;
 366         fshift[i_shift_offset+XX]  += tx;
 367         fshift[i_shift_offset+YY]  += ty;
 368         fshift[i_shift_offset+ZZ]  += tz;
 369
 370         ggid                        = gid[iidx];
 371         /* Update potential energies */
 372         kernel_data->energygrp_elec[ggid] += velecsum;
 373         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 374
 375         /* Increment number of inner iterations */
 376         inneriter                  += j_index_end - j_index_start;
 377
 378         /* Outer loop uses 32 flops */
 379     }
 380
 381     /* Increment number of outer iterations */
 382     outeriter        += nri;
 383
 384     /* Update outer/inner flops */
 385
 386     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*139);
 387 }
 388 /*
 389  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_c
 390  * Electrostatics interaction: CubicSplineTable
 391  * VdW interaction:            LennardJones
 392  * Geometry:                   Water3-Particle
 393  * Calculate force/pot:        Force
 394  */
 395 void
 396 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_c
 397                     (t_nblist                    * gmx_restrict       nlist,
 398                      rvec                        * gmx_restrict          xx,
 399                      rvec                        * gmx_restrict          ff,
 400                      t_forcerec                  * gmx_restrict          fr,
 401                      t_mdatoms                   * gmx_restrict     mdatoms,
 402                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 403                      t_nrnb                      * gmx_restrict        nrnb)
 404 {
 405     int              i_shift_offset,i_coord_offset,j_coord_offset;
 406     int              j_index_start,j_index_end;
 407     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 408     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 409     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 410     real             *shiftvec,*fshift,*x,*f;
 411     int              vdwioffset0;
 412     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 413     int              vdwioffset1;
 414     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 415     int              vdwioffset2;
 416     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 417     int              vdwjidx0;
 418     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 419     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 420     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 421     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 422     real             velec,felec,velecsum,facel,crf,krf,krf2;
 423     real             *charge;
 424     int              nvdwtype;
 425     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 426     int              *vdwtype;
 427     real             *vdwparam;
 428     int              vfitab;
 429     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 430     real             *vftab;
 431
 432     x                = xx[0];
 433     f                = ff[0];
 434
 435     nri              = nlist->nri;
 436     iinr             = nlist->iinr;
 437     jindex           = nlist->jindex;
 438     jjnr             = nlist->jjnr;
 439     shiftidx         = nlist->shift;
 440     gid              = nlist->gid;
 441     shiftvec         = fr->shift_vec[0];
 442     fshift           = fr->fshift[0];
 443     facel            = fr->epsfac;
 444     charge           = mdatoms->chargeA;
 445     nvdwtype         = fr->ntype;
 446     vdwparam         = fr->nbfp;
 447     vdwtype          = mdatoms->typeA;
 448
 449     vftab            = kernel_data->table_elec->data;
 450     vftabscale       = kernel_data->table_elec->scale;
 451
 452     /* Setup water-specific parameters */
 453     inr              = nlist->iinr[0];
 454     iq0              = facel*charge[inr+0];
 455     iq1              = facel*charge[inr+1];
 456     iq2              = facel*charge[inr+2];
 457     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 458
 459     outeriter        = 0;
 460     inneriter        = 0;
 461
 462     /* Start outer loop over neighborlists */
 463     for(iidx=0; iidx<nri; iidx++)
 464     {
 465         /* Load shift vector for this list */
 466         i_shift_offset   = DIM*shiftidx[iidx];
 467         shX              = shiftvec[i_shift_offset+XX];
 468         shY              = shiftvec[i_shift_offset+YY];
 469         shZ              = shiftvec[i_shift_offset+ZZ];
 470
 471         /* Load limits for loop over neighbors */
 472         j_index_start    = jindex[iidx];
 473         j_index_end      = jindex[iidx+1];
 474
 475         /* Get outer coordinate index */
 476         inr              = iinr[iidx];
 477         i_coord_offset   = DIM*inr;
 478
 479         /* Load i particle coords and add shift vector */
 480         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 481         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 482         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 483         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 484         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 485         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 486         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 487         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 488         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 489
 490         fix0             = 0.0;
 491         fiy0             = 0.0;
 492         fiz0             = 0.0;
 493         fix1             = 0.0;
 494         fiy1             = 0.0;
 495         fiz1             = 0.0;
 496         fix2             = 0.0;
 497         fiy2             = 0.0;
 498         fiz2             = 0.0;
 499
 500         /* Start inner kernel loop */
 501         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 502         {
 503             /* Get j neighbor index, and coordinate index */
 504             jnr              = jjnr[jidx];
 505             j_coord_offset   = DIM*jnr;
 506
 507             /* load j atom coordinates */
 508             jx0              = x[j_coord_offset+DIM*0+XX];
 509             jy0              = x[j_coord_offset+DIM*0+YY];
 510             jz0              = x[j_coord_offset+DIM*0+ZZ];
 511
 512             /* Calculate displacement vector */
 513             dx00             = ix0 - jx0;
 514             dy00             = iy0 - jy0;
 515             dz00             = iz0 - jz0;
 516             dx10             = ix1 - jx0;
 517             dy10             = iy1 - jy0;
 518             dz10             = iz1 - jz0;
 519             dx20             = ix2 - jx0;
 520             dy20             = iy2 - jy0;
 521             dz20             = iz2 - jz0;
 522
 523             /* Calculate squared distance and things based on it */
 524             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 525             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 526             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 527
 528             rinv00           = gmx_invsqrt(rsq00);
 529             rinv10           = gmx_invsqrt(rsq10);
 530             rinv20           = gmx_invsqrt(rsq20);
 531
 532             rinvsq00         = rinv00*rinv00;
 533
 534             /* Load parameters for j particles */
 535             jq0              = charge[jnr+0];
 536             vdwjidx0         = 2*vdwtype[jnr+0];
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             r00              = rsq00*rinv00;
 543
 544             qq00             = iq0*jq0;
 545             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 546             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 547
 548             /* Calculate table index by multiplying r with table scale and truncate to integer */
 549             rt               = r00*vftabscale;
 550             vfitab           = rt;
 551             vfeps            = rt-vfitab;
 552             vfitab           = 1*4*vfitab;
 553
 554             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 555             F                = vftab[vfitab+1];
 556             Geps             = vfeps*vftab[vfitab+2];
 557             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 558             Fp               = F+Geps+Heps2;
 559             FF               = Fp+Geps+2.0*Heps2;
 560             felec            = -qq00*FF*vftabscale*rinv00;
 561
 562             /* LENNARD-JONES DISPERSION/REPULSION */
 563
 564             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 565             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 566
 567             fscal            = felec+fvdw;
 568
 569             /* Calculate temporary vectorial force */
 570             tx               = fscal*dx00;
 571             ty               = fscal*dy00;
 572             tz               = fscal*dz00;
 573
 574             /* Update vectorial force */
 575             fix0            += tx;
 576             fiy0            += ty;
 577             fiz0            += tz;
 578             f[j_coord_offset+DIM*0+XX] -= tx;
 579             f[j_coord_offset+DIM*0+YY] -= ty;
 580             f[j_coord_offset+DIM*0+ZZ] -= tz;
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             r10              = rsq10*rinv10;
 587
 588             qq10             = iq1*jq0;
 589
 590             /* Calculate table index by multiplying r with table scale and truncate to integer */
 591             rt               = r10*vftabscale;
 592             vfitab           = rt;
 593             vfeps            = rt-vfitab;
 594             vfitab           = 1*4*vfitab;
 595
 596             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 597             F                = vftab[vfitab+1];
 598             Geps             = vfeps*vftab[vfitab+2];
 599             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 600             Fp               = F+Geps+Heps2;
 601             FF               = Fp+Geps+2.0*Heps2;
 602             felec            = -qq10*FF*vftabscale*rinv10;
 603
 604             fscal            = felec;
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = fscal*dx10;
 608             ty               = fscal*dy10;
 609             tz               = fscal*dz10;
 610
 611             /* Update vectorial force */
 612             fix1            += tx;
 613             fiy1            += ty;
 614             fiz1            += tz;
 615             f[j_coord_offset+DIM*0+XX] -= tx;
 616             f[j_coord_offset+DIM*0+YY] -= ty;
 617             f[j_coord_offset+DIM*0+ZZ] -= tz;
 618
 619             /**************************
 620              * CALCULATE INTERACTIONS *
 621              **************************/
 622
 623             r20              = rsq20*rinv20;
 624
 625             qq20             = iq2*jq0;
 626
 627             /* Calculate table index by multiplying r with table scale and truncate to integer */
 628             rt               = r20*vftabscale;
 629             vfitab           = rt;
 630             vfeps            = rt-vfitab;
 631             vfitab           = 1*4*vfitab;
 632
 633             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 634             F                = vftab[vfitab+1];
 635             Geps             = vfeps*vftab[vfitab+2];
 636             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 637             Fp               = F+Geps+Heps2;
 638             FF               = Fp+Geps+2.0*Heps2;
 639             felec            = -qq20*FF*vftabscale*rinv20;
 640
 641             fscal            = felec;
 642
 643             /* Calculate temporary vectorial force */
 644             tx               = fscal*dx20;
 645             ty               = fscal*dy20;
 646             tz               = fscal*dz20;
 647
 648             /* Update vectorial force */
 649             fix2            += tx;
 650             fiy2            += ty;
 651             fiz2            += tz;
 652             f[j_coord_offset+DIM*0+XX] -= tx;
 653             f[j_coord_offset+DIM*0+YY] -= ty;
 654             f[j_coord_offset+DIM*0+ZZ] -= tz;
 655
 656             /* Inner loop uses 122 flops */
 657         }
 658         /* End of innermost loop */
 659
 660         tx = ty = tz = 0;
 661         f[i_coord_offset+DIM*0+XX] += fix0;
 662         f[i_coord_offset+DIM*0+YY] += fiy0;
 663         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 664         tx                         += fix0;
 665         ty                         += fiy0;
 666         tz                         += fiz0;
 667         f[i_coord_offset+DIM*1+XX] += fix1;
 668         f[i_coord_offset+DIM*1+YY] += fiy1;
 669         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 670         tx                         += fix1;
 671         ty                         += fiy1;
 672         tz                         += fiz1;
 673         f[i_coord_offset+DIM*2+XX] += fix2;
 674         f[i_coord_offset+DIM*2+YY] += fiy2;
 675         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 676         tx                         += fix2;
 677         ty                         += fiy2;
 678         tz                         += fiz2;
 679         fshift[i_shift_offset+XX]  += tx;
 680         fshift[i_shift_offset+YY]  += ty;
 681         fshift[i_shift_offset+ZZ]  += tz;
 682
 683         /* Increment number of inner iterations */
 684         inneriter                  += j_index_end - j_index_start;
 685
 686         /* Outer loop uses 30 flops */
 687     }
 688
 689     /* Increment number of outer iterations */
 690     outeriter        += nri;
 691
 692     /* Update outer/inner flops */
 693
 694     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*122);
 695 }