src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwBham_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87     int              ewitab;
  88     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  89     real             *ewtab;
  90
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = fr->epsfac;
 103     charge           = mdatoms->chargeA;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     sh_ewald         = fr->ic->sh_ewald;
 109     ewtab            = fr->ic->tabq_coul_FDV0;
 110     ewtabscale       = fr->ic->tabq_scale;
 111     ewtabhalfspace   = 0.5/ewtabscale;
 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      = 3*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             rinvsq10         = rinv10*rinv10;
 199             rinvsq20         = rinv20*rinv20;
 200
 201             /* Load parameters for j particles */
 202             jq0              = charge[jnr+0];
 203             vdwjidx0         = 3*vdwtype[jnr+0];
 204
 205             /**************************
 206              * CALCULATE INTERACTIONS *
 207              **************************/
 208
 209             r00              = rsq00*rinv00;
 210
 211             qq00             = iq0*jq0;
 212             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 213             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 214             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 215
 216             /* EWALD ELECTROSTATICS */
 217
 218             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 219             ewrt             = r00*ewtabscale;
 220             ewitab           = ewrt;
 221             eweps            = ewrt-ewitab;
 222             ewitab           = 4*ewitab;
 223             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 224             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 225             felec            = qq00*rinv00*(rinvsq00-felec);
 226
 227             /* BUCKINGHAM DISPERSION/REPULSION */
 228             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 229             vvdw6            = c6_00*rinvsix;
 230             br               = cexp2_00*r00;
 231             vvdwexp          = cexp1_00*exp(-br);
 232             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 233             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 234
 235             /* Update potential sums from outer loop */
 236             velecsum        += velec;
 237             vvdwsum         += vvdw;
 238
 239             fscal            = felec+fvdw;
 240
 241             /* Calculate temporary vectorial force */
 242             tx               = fscal*dx00;
 243             ty               = fscal*dy00;
 244             tz               = fscal*dz00;
 245
 246             /* Update vectorial force */
 247             fix0            += tx;
 248             fiy0            += ty;
 249             fiz0            += tz;
 250             f[j_coord_offset+DIM*0+XX] -= tx;
 251             f[j_coord_offset+DIM*0+YY] -= ty;
 252             f[j_coord_offset+DIM*0+ZZ] -= tz;
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             r10              = rsq10*rinv10;
 259
 260             qq10             = iq1*jq0;
 261
 262             /* EWALD ELECTROSTATICS */
 263
 264             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 265             ewrt             = r10*ewtabscale;
 266             ewitab           = ewrt;
 267             eweps            = ewrt-ewitab;
 268             ewitab           = 4*ewitab;
 269             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 270             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 271             felec            = qq10*rinv10*(rinvsq10-felec);
 272
 273             /* Update potential sums from outer loop */
 274             velecsum        += velec;
 275
 276             fscal            = felec;
 277
 278             /* Calculate temporary vectorial force */
 279             tx               = fscal*dx10;
 280             ty               = fscal*dy10;
 281             tz               = fscal*dz10;
 282
 283             /* Update vectorial force */
 284             fix1            += tx;
 285             fiy1            += ty;
 286             fiz1            += tz;
 287             f[j_coord_offset+DIM*0+XX] -= tx;
 288             f[j_coord_offset+DIM*0+YY] -= ty;
 289             f[j_coord_offset+DIM*0+ZZ] -= tz;
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             r20              = rsq20*rinv20;
 296
 297             qq20             = iq2*jq0;
 298
 299             /* EWALD ELECTROSTATICS */
 300
 301             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 302             ewrt             = r20*ewtabscale;
 303             ewitab           = ewrt;
 304             eweps            = ewrt-ewitab;
 305             ewitab           = 4*ewitab;
 306             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 307             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 308             felec            = qq20*rinv20*(rinvsq20-felec);
 309
 310             /* Update potential sums from outer loop */
 311             velecsum        += velec;
 312
 313             fscal            = felec;
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = fscal*dx20;
 317             ty               = fscal*dy20;
 318             tz               = fscal*dz20;
 319
 320             /* Update vectorial force */
 321             fix2            += tx;
 322             fiy2            += ty;
 323             fiz2            += tz;
 324             f[j_coord_offset+DIM*0+XX] -= tx;
 325             f[j_coord_offset+DIM*0+YY] -= ty;
 326             f[j_coord_offset+DIM*0+ZZ] -= tz;
 327
 328             /* Inner loop uses 161 flops */
 329         }
 330         /* End of innermost loop */
 331
 332         tx = ty = tz = 0;
 333         f[i_coord_offset+DIM*0+XX] += fix0;
 334         f[i_coord_offset+DIM*0+YY] += fiy0;
 335         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 336         tx                         += fix0;
 337         ty                         += fiy0;
 338         tz                         += fiz0;
 339         f[i_coord_offset+DIM*1+XX] += fix1;
 340         f[i_coord_offset+DIM*1+YY] += fiy1;
 341         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 342         tx                         += fix1;
 343         ty                         += fiy1;
 344         tz                         += fiz1;
 345         f[i_coord_offset+DIM*2+XX] += fix2;
 346         f[i_coord_offset+DIM*2+YY] += fiy2;
 347         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 348         tx                         += fix2;
 349         ty                         += fiy2;
 350         tz                         += fiz2;
 351         fshift[i_shift_offset+XX]  += tx;
 352         fshift[i_shift_offset+YY]  += ty;
 353         fshift[i_shift_offset+ZZ]  += tz;
 354
 355         ggid                        = gid[iidx];
 356         /* Update potential energies */
 357         kernel_data->energygrp_elec[ggid] += velecsum;
 358         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 359
 360         /* Increment number of inner iterations */
 361         inneriter                  += j_index_end - j_index_start;
 362
 363         /* Outer loop uses 32 flops */
 364     }
 365
 366     /* Increment number of outer iterations */
 367     outeriter        += nri;
 368
 369     /* Update outer/inner flops */
 370
 371     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*161);
 372 }
 373 /*
 374  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3P1_F_c
 375  * Electrostatics interaction: Ewald
 376  * VdW interaction:            Buckingham
 377  * Geometry:                   Water3-Particle
 378  * Calculate force/pot:        Force
 379  */
 380 void
 381 nb_kernel_ElecEw_VdwBham_GeomW3P1_F_c
 382                     (t_nblist                    * gmx_restrict       nlist,
 383                      rvec                        * gmx_restrict          xx,
 384                      rvec                        * gmx_restrict          ff,
 385                      t_forcerec                  * gmx_restrict          fr,
 386                      t_mdatoms                   * gmx_restrict     mdatoms,
 387                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 388                      t_nrnb                      * gmx_restrict        nrnb)
 389 {
 390     int              i_shift_offset,i_coord_offset,j_coord_offset;
 391     int              j_index_start,j_index_end;
 392     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 393     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 394     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 395     real             *shiftvec,*fshift,*x,*f;
 396     int              vdwioffset0;
 397     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 398     int              vdwioffset1;
 399     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 400     int              vdwioffset2;
 401     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 402     int              vdwjidx0;
 403     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 404     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 405     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 406     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 407     real             velec,felec,velecsum,facel,crf,krf,krf2;
 408     real             *charge;
 409     int              nvdwtype;
 410     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 411     int              *vdwtype;
 412     real             *vdwparam;
 413     int              ewitab;
 414     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 415     real             *ewtab;
 416
 417     x                = xx[0];
 418     f                = ff[0];
 419
 420     nri              = nlist->nri;
 421     iinr             = nlist->iinr;
 422     jindex           = nlist->jindex;
 423     jjnr             = nlist->jjnr;
 424     shiftidx         = nlist->shift;
 425     gid              = nlist->gid;
 426     shiftvec         = fr->shift_vec[0];
 427     fshift           = fr->fshift[0];
 428     facel            = fr->epsfac;
 429     charge           = mdatoms->chargeA;
 430     nvdwtype         = fr->ntype;
 431     vdwparam         = fr->nbfp;
 432     vdwtype          = mdatoms->typeA;
 433
 434     sh_ewald         = fr->ic->sh_ewald;
 435     ewtab            = fr->ic->tabq_coul_F;
 436     ewtabscale       = fr->ic->tabq_scale;
 437     ewtabhalfspace   = 0.5/ewtabscale;
 438
 439     /* Setup water-specific parameters */
 440     inr              = nlist->iinr[0];
 441     iq0              = facel*charge[inr+0];
 442     iq1              = facel*charge[inr+1];
 443     iq2              = facel*charge[inr+2];
 444     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 445
 446     outeriter        = 0;
 447     inneriter        = 0;
 448
 449     /* Start outer loop over neighborlists */
 450     for(iidx=0; iidx<nri; iidx++)
 451     {
 452         /* Load shift vector for this list */
 453         i_shift_offset   = DIM*shiftidx[iidx];
 454         shX              = shiftvec[i_shift_offset+XX];
 455         shY              = shiftvec[i_shift_offset+YY];
 456         shZ              = shiftvec[i_shift_offset+ZZ];
 457
 458         /* Load limits for loop over neighbors */
 459         j_index_start    = jindex[iidx];
 460         j_index_end      = jindex[iidx+1];
 461
 462         /* Get outer coordinate index */
 463         inr              = iinr[iidx];
 464         i_coord_offset   = DIM*inr;
 465
 466         /* Load i particle coords and add shift vector */
 467         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 468         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 469         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 470         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 471         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 472         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 473         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 474         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 475         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 476
 477         fix0             = 0.0;
 478         fiy0             = 0.0;
 479         fiz0             = 0.0;
 480         fix1             = 0.0;
 481         fiy1             = 0.0;
 482         fiz1             = 0.0;
 483         fix2             = 0.0;
 484         fiy2             = 0.0;
 485         fiz2             = 0.0;
 486
 487         /* Start inner kernel loop */
 488         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 489         {
 490             /* Get j neighbor index, and coordinate index */
 491             jnr              = jjnr[jidx];
 492             j_coord_offset   = DIM*jnr;
 493
 494             /* load j atom coordinates */
 495             jx0              = x[j_coord_offset+DIM*0+XX];
 496             jy0              = x[j_coord_offset+DIM*0+YY];
 497             jz0              = x[j_coord_offset+DIM*0+ZZ];
 498
 499             /* Calculate displacement vector */
 500             dx00             = ix0 - jx0;
 501             dy00             = iy0 - jy0;
 502             dz00             = iz0 - jz0;
 503             dx10             = ix1 - jx0;
 504             dy10             = iy1 - jy0;
 505             dz10             = iz1 - jz0;
 506             dx20             = ix2 - jx0;
 507             dy20             = iy2 - jy0;
 508             dz20             = iz2 - jz0;
 509
 510             /* Calculate squared distance and things based on it */
 511             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 512             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 513             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 514
 515             rinv00           = gmx_invsqrt(rsq00);
 516             rinv10           = gmx_invsqrt(rsq10);
 517             rinv20           = gmx_invsqrt(rsq20);
 518
 519             rinvsq00         = rinv00*rinv00;
 520             rinvsq10         = rinv10*rinv10;
 521             rinvsq20         = rinv20*rinv20;
 522
 523             /* Load parameters for j particles */
 524             jq0              = charge[jnr+0];
 525             vdwjidx0         = 3*vdwtype[jnr+0];
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             r00              = rsq00*rinv00;
 532
 533             qq00             = iq0*jq0;
 534             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 535             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 536             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 537
 538             /* EWALD ELECTROSTATICS */
 539
 540             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 541             ewrt             = r00*ewtabscale;
 542             ewitab           = ewrt;
 543             eweps            = ewrt-ewitab;
 544             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 545             felec            = qq00*rinv00*(rinvsq00-felec);
 546
 547             /* BUCKINGHAM DISPERSION/REPULSION */
 548             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 549             vvdw6            = c6_00*rinvsix;
 550             br               = cexp2_00*r00;
 551             vvdwexp          = cexp1_00*exp(-br);
 552             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 553
 554             fscal            = felec+fvdw;
 555
 556             /* Calculate temporary vectorial force */
 557             tx               = fscal*dx00;
 558             ty               = fscal*dy00;
 559             tz               = fscal*dz00;
 560
 561             /* Update vectorial force */
 562             fix0            += tx;
 563             fiy0            += ty;
 564             fiz0            += tz;
 565             f[j_coord_offset+DIM*0+XX] -= tx;
 566             f[j_coord_offset+DIM*0+YY] -= ty;
 567             f[j_coord_offset+DIM*0+ZZ] -= tz;
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             r10              = rsq10*rinv10;
 574
 575             qq10             = iq1*jq0;
 576
 577             /* EWALD ELECTROSTATICS */
 578
 579             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 580             ewrt             = r10*ewtabscale;
 581             ewitab           = ewrt;
 582             eweps            = ewrt-ewitab;
 583             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 584             felec            = qq10*rinv10*(rinvsq10-felec);
 585
 586             fscal            = felec;
 587
 588             /* Calculate temporary vectorial force */
 589             tx               = fscal*dx10;
 590             ty               = fscal*dy10;
 591             tz               = fscal*dz10;
 592
 593             /* Update vectorial force */
 594             fix1            += tx;
 595             fiy1            += ty;
 596             fiz1            += tz;
 597             f[j_coord_offset+DIM*0+XX] -= tx;
 598             f[j_coord_offset+DIM*0+YY] -= ty;
 599             f[j_coord_offset+DIM*0+ZZ] -= tz;
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             r20              = rsq20*rinv20;
 606
 607             qq20             = iq2*jq0;
 608
 609             /* EWALD ELECTROSTATICS */
 610
 611             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 612             ewrt             = r20*ewtabscale;
 613             ewitab           = ewrt;
 614             eweps            = ewrt-ewitab;
 615             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 616             felec            = qq20*rinv20*(rinvsq20-felec);
 617
 618             fscal            = felec;
 619
 620             /* Calculate temporary vectorial force */
 621             tx               = fscal*dx20;
 622             ty               = fscal*dy20;
 623             tz               = fscal*dz20;
 624
 625             /* Update vectorial force */
 626             fix2            += tx;
 627             fiy2            += ty;
 628             fiz2            += tz;
 629             f[j_coord_offset+DIM*0+XX] -= tx;
 630             f[j_coord_offset+DIM*0+YY] -= ty;
 631             f[j_coord_offset+DIM*0+ZZ] -= tz;
 632
 633             /* Inner loop uses 137 flops */
 634         }
 635         /* End of innermost loop */
 636
 637         tx = ty = tz = 0;
 638         f[i_coord_offset+DIM*0+XX] += fix0;
 639         f[i_coord_offset+DIM*0+YY] += fiy0;
 640         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 641         tx                         += fix0;
 642         ty                         += fiy0;
 643         tz                         += fiz0;
 644         f[i_coord_offset+DIM*1+XX] += fix1;
 645         f[i_coord_offset+DIM*1+YY] += fiy1;
 646         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 647         tx                         += fix1;
 648         ty                         += fiy1;
 649         tz                         += fiz1;
 650         f[i_coord_offset+DIM*2+XX] += fix2;
 651         f[i_coord_offset+DIM*2+YY] += fiy2;
 652         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 653         tx                         += fix2;
 654         ty                         += fiy2;
 655         tz                         += fiz2;
 656         fshift[i_shift_offset+XX]  += tx;
 657         fshift[i_shift_offset+YY]  += ty;
 658         fshift[i_shift_offset+ZZ]  += tz;
 659
 660         /* Increment number of inner iterations */
 661         inneriter                  += j_index_end - j_index_start;
 662
 663         /* Outer loop uses 30 flops */
 664     }
 665
 666     /* Increment number of outer iterations */
 667     outeriter        += nri;
 668
 669     /* Update outer/inner flops */
 670
 671     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 672 }