src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwBhamSh_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  *
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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_ElecEwSh_VdwBhamSh_GeomW3P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwBhamSh_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              ewitab;
  90     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  91     real             *ewtab;
  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     sh_ewald         = fr->ic->sh_ewald;
 111     ewtab            = fr->ic->tabq_coul_FDV0;
 112     ewtabscale       = fr->ic->tabq_scale;
 113     ewtabhalfspace   = 0.5/ewtabscale;
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq0              = facel*charge[inr+0];
 118     iq1              = facel*charge[inr+1];
 119     iq2              = facel*charge[inr+2];
 120     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 121
 122     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 123     rcutoff          = fr->rcoulomb;
 124     rcutoff2         = rcutoff*rcutoff;
 125
 126     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 127     rvdw             = fr->rvdw;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137         shX              = shiftvec[i_shift_offset+XX];
 138         shY              = shiftvec[i_shift_offset+YY];
 139         shZ              = shiftvec[i_shift_offset+ZZ];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 151         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 152         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 153         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 154         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 155         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 156         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 157         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 158         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 159
 160         fix0             = 0.0;
 161         fiy0             = 0.0;
 162         fiz0             = 0.0;
 163         fix1             = 0.0;
 164         fiy1             = 0.0;
 165         fiz1             = 0.0;
 166         fix2             = 0.0;
 167         fiy2             = 0.0;
 168         fiz2             = 0.0;
 169
 170         /* Reset potential sums */
 171         velecsum         = 0.0;
 172         vvdwsum          = 0.0;
 173
 174         /* Start inner kernel loop */
 175         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 176         {
 177             /* Get j neighbor index, and coordinate index */
 178             jnr              = jjnr[jidx];
 179             j_coord_offset   = DIM*jnr;
 180
 181             /* load j atom coordinates */
 182             jx0              = x[j_coord_offset+DIM*0+XX];
 183             jy0              = x[j_coord_offset+DIM*0+YY];
 184             jz0              = x[j_coord_offset+DIM*0+ZZ];
 185
 186             /* Calculate displacement vector */
 187             dx00             = ix0 - jx0;
 188             dy00             = iy0 - jy0;
 189             dz00             = iz0 - jz0;
 190             dx10             = ix1 - jx0;
 191             dy10             = iy1 - jy0;
 192             dz10             = iz1 - jz0;
 193             dx20             = ix2 - jx0;
 194             dy20             = iy2 - jy0;
 195             dz20             = iz2 - jz0;
 196
 197             /* Calculate squared distance and things based on it */
 198             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 199             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 200             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 201
 202             rinv00           = gmx_invsqrt(rsq00);
 203             rinv10           = gmx_invsqrt(rsq10);
 204             rinv20           = gmx_invsqrt(rsq20);
 205
 206             rinvsq00         = rinv00*rinv00;
 207             rinvsq10         = rinv10*rinv10;
 208             rinvsq20         = rinv20*rinv20;
 209
 210             /* Load parameters for j particles */
 211             jq0              = charge[jnr+0];
 212             vdwjidx0         = 3*vdwtype[jnr+0];
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             if (rsq00<rcutoff2)
 219             {
 220
 221             r00              = rsq00*rinv00;
 222
 223             qq00             = iq0*jq0;
 224             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 225             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 226             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 227
 228             /* EWALD ELECTROSTATICS */
 229
 230             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 231             ewrt             = r00*ewtabscale;
 232             ewitab           = ewrt;
 233             eweps            = ewrt-ewitab;
 234             ewitab           = 4*ewitab;
 235             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 236             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 237             felec            = qq00*rinv00*(rinvsq00-felec);
 238
 239             /* BUCKINGHAM DISPERSION/REPULSION */
 240             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 241             vvdw6            = c6_00*rinvsix;
 242             br               = cexp2_00*r00;
 243             vvdwexp          = cexp1_00*exp(-br);
 244             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 245             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 246
 247             /* Update potential sums from outer loop */
 248             velecsum        += velec;
 249             vvdwsum         += vvdw;
 250
 251             fscal            = felec+fvdw;
 252
 253             /* Calculate temporary vectorial force */
 254             tx               = fscal*dx00;
 255             ty               = fscal*dy00;
 256             tz               = fscal*dz00;
 257
 258             /* Update vectorial force */
 259             fix0            += tx;
 260             fiy0            += ty;
 261             fiz0            += tz;
 262             f[j_coord_offset+DIM*0+XX] -= tx;
 263             f[j_coord_offset+DIM*0+YY] -= ty;
 264             f[j_coord_offset+DIM*0+ZZ] -= tz;
 265
 266             }
 267
 268             /**************************
 269              * CALCULATE INTERACTIONS *
 270              **************************/
 271
 272             if (rsq10<rcutoff2)
 273             {
 274
 275             r10              = rsq10*rinv10;
 276
 277             qq10             = iq1*jq0;
 278
 279             /* EWALD ELECTROSTATICS */
 280
 281             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 282             ewrt             = r10*ewtabscale;
 283             ewitab           = ewrt;
 284             eweps            = ewrt-ewitab;
 285             ewitab           = 4*ewitab;
 286             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 287             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 288             felec            = qq10*rinv10*(rinvsq10-felec);
 289
 290             /* Update potential sums from outer loop */
 291             velecsum        += velec;
 292
 293             fscal            = felec;
 294
 295             /* Calculate temporary vectorial force */
 296             tx               = fscal*dx10;
 297             ty               = fscal*dy10;
 298             tz               = fscal*dz10;
 299
 300             /* Update vectorial force */
 301             fix1            += tx;
 302             fiy1            += ty;
 303             fiz1            += tz;
 304             f[j_coord_offset+DIM*0+XX] -= tx;
 305             f[j_coord_offset+DIM*0+YY] -= ty;
 306             f[j_coord_offset+DIM*0+ZZ] -= tz;
 307
 308             }
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             if (rsq20<rcutoff2)
 315             {
 316
 317             r20              = rsq20*rinv20;
 318
 319             qq20             = iq2*jq0;
 320
 321             /* EWALD ELECTROSTATICS */
 322
 323             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 324             ewrt             = r20*ewtabscale;
 325             ewitab           = ewrt;
 326             eweps            = ewrt-ewitab;
 327             ewitab           = 4*ewitab;
 328             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 329             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 330             felec            = qq20*rinv20*(rinvsq20-felec);
 331
 332             /* Update potential sums from outer loop */
 333             velecsum        += velec;
 334
 335             fscal            = felec;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx20;
 339             ty               = fscal*dy20;
 340             tz               = fscal*dz20;
 341
 342             /* Update vectorial force */
 343             fix2            += tx;
 344             fiy2            += ty;
 345             fiz2            += tz;
 346             f[j_coord_offset+DIM*0+XX] -= tx;
 347             f[j_coord_offset+DIM*0+YY] -= ty;
 348             f[j_coord_offset+DIM*0+ZZ] -= tz;
 349
 350             }
 351
 352             /* Inner loop uses 195 flops */
 353         }
 354         /* End of innermost loop */
 355
 356         tx = ty = tz = 0;
 357         f[i_coord_offset+DIM*0+XX] += fix0;
 358         f[i_coord_offset+DIM*0+YY] += fiy0;
 359         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 360         tx                         += fix0;
 361         ty                         += fiy0;
 362         tz                         += fiz0;
 363         f[i_coord_offset+DIM*1+XX] += fix1;
 364         f[i_coord_offset+DIM*1+YY] += fiy1;
 365         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 366         tx                         += fix1;
 367         ty                         += fiy1;
 368         tz                         += fiz1;
 369         f[i_coord_offset+DIM*2+XX] += fix2;
 370         f[i_coord_offset+DIM*2+YY] += fiy2;
 371         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 372         tx                         += fix2;
 373         ty                         += fiy2;
 374         tz                         += fiz2;
 375         fshift[i_shift_offset+XX]  += tx;
 376         fshift[i_shift_offset+YY]  += ty;
 377         fshift[i_shift_offset+ZZ]  += tz;
 378
 379         ggid                        = gid[iidx];
 380         /* Update potential energies */
 381         kernel_data->energygrp_elec[ggid] += velecsum;
 382         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 383
 384         /* Increment number of inner iterations */
 385         inneriter                  += j_index_end - j_index_start;
 386
 387         /* Outer loop uses 32 flops */
 388     }
 389
 390     /* Increment number of outer iterations */
 391     outeriter        += nri;
 392
 393     /* Update outer/inner flops */
 394
 395     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*195);
 396 }
 397 /*
 398  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW3P1_F_c
 399  * Electrostatics interaction: Ewald
 400  * VdW interaction:            Buckingham
 401  * Geometry:                   Water3-Particle
 402  * Calculate force/pot:        Force
 403  */
 404 void
 405 nb_kernel_ElecEwSh_VdwBhamSh_GeomW3P1_F_c
 406                     (t_nblist                    * gmx_restrict       nlist,
 407                      rvec                        * gmx_restrict          xx,
 408                      rvec                        * gmx_restrict          ff,
 409                      t_forcerec                  * gmx_restrict          fr,
 410                      t_mdatoms                   * gmx_restrict     mdatoms,
 411                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 412                      t_nrnb                      * gmx_restrict        nrnb)
 413 {
 414     int              i_shift_offset,i_coord_offset,j_coord_offset;
 415     int              j_index_start,j_index_end;
 416     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 417     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 418     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 419     real             *shiftvec,*fshift,*x,*f;
 420     int              vdwioffset0;
 421     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 422     int              vdwioffset1;
 423     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 424     int              vdwioffset2;
 425     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 426     int              vdwjidx0;
 427     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 428     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 429     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 430     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 431     real             velec,felec,velecsum,facel,crf,krf,krf2;
 432     real             *charge;
 433     int              nvdwtype;
 434     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 435     int              *vdwtype;
 436     real             *vdwparam;
 437     int              ewitab;
 438     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 439     real             *ewtab;
 440
 441     x                = xx[0];
 442     f                = ff[0];
 443
 444     nri              = nlist->nri;
 445     iinr             = nlist->iinr;
 446     jindex           = nlist->jindex;
 447     jjnr             = nlist->jjnr;
 448     shiftidx         = nlist->shift;
 449     gid              = nlist->gid;
 450     shiftvec         = fr->shift_vec[0];
 451     fshift           = fr->fshift[0];
 452     facel            = fr->epsfac;
 453     charge           = mdatoms->chargeA;
 454     nvdwtype         = fr->ntype;
 455     vdwparam         = fr->nbfp;
 456     vdwtype          = mdatoms->typeA;
 457
 458     sh_ewald         = fr->ic->sh_ewald;
 459     ewtab            = fr->ic->tabq_coul_F;
 460     ewtabscale       = fr->ic->tabq_scale;
 461     ewtabhalfspace   = 0.5/ewtabscale;
 462
 463     /* Setup water-specific parameters */
 464     inr              = nlist->iinr[0];
 465     iq0              = facel*charge[inr+0];
 466     iq1              = facel*charge[inr+1];
 467     iq2              = facel*charge[inr+2];
 468     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 469
 470     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 471     rcutoff          = fr->rcoulomb;
 472     rcutoff2         = rcutoff*rcutoff;
 473
 474     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 475     rvdw             = fr->rvdw;
 476
 477     outeriter        = 0;
 478     inneriter        = 0;
 479
 480     /* Start outer loop over neighborlists */
 481     for(iidx=0; iidx<nri; iidx++)
 482     {
 483         /* Load shift vector for this list */
 484         i_shift_offset   = DIM*shiftidx[iidx];
 485         shX              = shiftvec[i_shift_offset+XX];
 486         shY              = shiftvec[i_shift_offset+YY];
 487         shZ              = shiftvec[i_shift_offset+ZZ];
 488
 489         /* Load limits for loop over neighbors */
 490         j_index_start    = jindex[iidx];
 491         j_index_end      = jindex[iidx+1];
 492
 493         /* Get outer coordinate index */
 494         inr              = iinr[iidx];
 495         i_coord_offset   = DIM*inr;
 496
 497         /* Load i particle coords and add shift vector */
 498         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 499         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 500         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 501         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 502         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 503         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 504         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 505         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 506         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 507
 508         fix0             = 0.0;
 509         fiy0             = 0.0;
 510         fiz0             = 0.0;
 511         fix1             = 0.0;
 512         fiy1             = 0.0;
 513         fiz1             = 0.0;
 514         fix2             = 0.0;
 515         fiy2             = 0.0;
 516         fiz2             = 0.0;
 517
 518         /* Start inner kernel loop */
 519         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 520         {
 521             /* Get j neighbor index, and coordinate index */
 522             jnr              = jjnr[jidx];
 523             j_coord_offset   = DIM*jnr;
 524
 525             /* load j atom coordinates */
 526             jx0              = x[j_coord_offset+DIM*0+XX];
 527             jy0              = x[j_coord_offset+DIM*0+YY];
 528             jz0              = x[j_coord_offset+DIM*0+ZZ];
 529
 530             /* Calculate displacement vector */
 531             dx00             = ix0 - jx0;
 532             dy00             = iy0 - jy0;
 533             dz00             = iz0 - jz0;
 534             dx10             = ix1 - jx0;
 535             dy10             = iy1 - jy0;
 536             dz10             = iz1 - jz0;
 537             dx20             = ix2 - jx0;
 538             dy20             = iy2 - jy0;
 539             dz20             = iz2 - jz0;
 540
 541             /* Calculate squared distance and things based on it */
 542             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 543             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 544             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 545
 546             rinv00           = gmx_invsqrt(rsq00);
 547             rinv10           = gmx_invsqrt(rsq10);
 548             rinv20           = gmx_invsqrt(rsq20);
 549
 550             rinvsq00         = rinv00*rinv00;
 551             rinvsq10         = rinv10*rinv10;
 552             rinvsq20         = rinv20*rinv20;
 553
 554             /* Load parameters for j particles */
 555             jq0              = charge[jnr+0];
 556             vdwjidx0         = 3*vdwtype[jnr+0];
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             if (rsq00<rcutoff2)
 563             {
 564
 565             r00              = rsq00*rinv00;
 566
 567             qq00             = iq0*jq0;
 568             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 569             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 570             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 571
 572             /* EWALD ELECTROSTATICS */
 573
 574             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 575             ewrt             = r00*ewtabscale;
 576             ewitab           = ewrt;
 577             eweps            = ewrt-ewitab;
 578             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 579             felec            = qq00*rinv00*(rinvsq00-felec);
 580
 581             /* BUCKINGHAM DISPERSION/REPULSION */
 582             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 583             vvdw6            = c6_00*rinvsix;
 584             br               = cexp2_00*r00;
 585             vvdwexp          = cexp1_00*exp(-br);
 586             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 587
 588             fscal            = felec+fvdw;
 589
 590             /* Calculate temporary vectorial force */
 591             tx               = fscal*dx00;
 592             ty               = fscal*dy00;
 593             tz               = fscal*dz00;
 594
 595             /* Update vectorial force */
 596             fix0            += tx;
 597             fiy0            += ty;
 598             fiz0            += tz;
 599             f[j_coord_offset+DIM*0+XX] -= tx;
 600             f[j_coord_offset+DIM*0+YY] -= ty;
 601             f[j_coord_offset+DIM*0+ZZ] -= tz;
 602
 603             }
 604
 605             /**************************
 606              * CALCULATE INTERACTIONS *
 607              **************************/
 608
 609             if (rsq10<rcutoff2)
 610             {
 611
 612             r10              = rsq10*rinv10;
 613
 614             qq10             = iq1*jq0;
 615
 616             /* EWALD ELECTROSTATICS */
 617
 618             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 619             ewrt             = r10*ewtabscale;
 620             ewitab           = ewrt;
 621             eweps            = ewrt-ewitab;
 622             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 623             felec            = qq10*rinv10*(rinvsq10-felec);
 624
 625             fscal            = felec;
 626
 627             /* Calculate temporary vectorial force */
 628             tx               = fscal*dx10;
 629             ty               = fscal*dy10;
 630             tz               = fscal*dz10;
 631
 632             /* Update vectorial force */
 633             fix1            += tx;
 634             fiy1            += ty;
 635             fiz1            += tz;
 636             f[j_coord_offset+DIM*0+XX] -= tx;
 637             f[j_coord_offset+DIM*0+YY] -= ty;
 638             f[j_coord_offset+DIM*0+ZZ] -= tz;
 639
 640             }
 641
 642             /**************************
 643              * CALCULATE INTERACTIONS *
 644              **************************/
 645
 646             if (rsq20<rcutoff2)
 647             {
 648
 649             r20              = rsq20*rinv20;
 650
 651             qq20             = iq2*jq0;
 652
 653             /* EWALD ELECTROSTATICS */
 654
 655             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 656             ewrt             = r20*ewtabscale;
 657             ewitab           = ewrt;
 658             eweps            = ewrt-ewitab;
 659             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 660             felec            = qq20*rinv20*(rinvsq20-felec);
 661
 662             fscal            = felec;
 663
 664             /* Calculate temporary vectorial force */
 665             tx               = fscal*dx20;
 666             ty               = fscal*dy20;
 667             tz               = fscal*dz20;
 668
 669             /* Update vectorial force */
 670             fix2            += tx;
 671             fiy2            += ty;
 672             fiz2            += tz;
 673             f[j_coord_offset+DIM*0+XX] -= tx;
 674             f[j_coord_offset+DIM*0+YY] -= ty;
 675             f[j_coord_offset+DIM*0+ZZ] -= tz;
 676
 677             }
 678
 679             /* Inner loop uses 137 flops */
 680         }
 681         /* End of innermost loop */
 682
 683         tx = ty = tz = 0;
 684         f[i_coord_offset+DIM*0+XX] += fix0;
 685         f[i_coord_offset+DIM*0+YY] += fiy0;
 686         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 687         tx                         += fix0;
 688         ty                         += fiy0;
 689         tz                         += fiz0;
 690         f[i_coord_offset+DIM*1+XX] += fix1;
 691         f[i_coord_offset+DIM*1+YY] += fiy1;
 692         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 693         tx                         += fix1;
 694         ty                         += fiy1;
 695         tz                         += fiz1;
 696         f[i_coord_offset+DIM*2+XX] += fix2;
 697         f[i_coord_offset+DIM*2+YY] += fiy2;
 698         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 699         tx                         += fix2;
 700         ty                         += fiy2;
 701         tz                         += fiz2;
 702         fshift[i_shift_offset+XX]  += tx;
 703         fshift[i_shift_offset+YY]  += ty;
 704         fshift[i_shift_offset+ZZ]  += tz;
 705
 706         /* Increment number of inner iterations */
 707         inneriter                  += j_index_end - j_index_start;
 708
 709         /* Outer loop uses 30 flops */
 710     }
 711
 712     /* Increment number of outer iterations */
 713     outeriter        += nri;
 714
 715     /* Update outer/inner flops */
 716
 717     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 718 }