src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomW4P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwBham_GeomW4P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  67     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  68     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  69     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  70     real             velec,felec,velecsum,facel,crf,krf,krf2;
  71     real             *charge;
  72     int              nvdwtype;
  73     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  74     int              *vdwtype;
  75     real             *vdwparam;
  76
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = fr->epsfac;
  89     charge           = mdatoms->chargeA;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq1              = facel*charge[inr+1];
  97     iq2              = facel*charge[inr+2];
  98     iq3              = facel*charge[inr+3];
  99     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 100
 101     outeriter        = 0;
 102     inneriter        = 0;
 103
 104     /* Start outer loop over neighborlists */
 105     for(iidx=0; iidx<nri; iidx++)
 106     {
 107         /* Load shift vector for this list */
 108         i_shift_offset   = DIM*shiftidx[iidx];
 109         shX              = shiftvec[i_shift_offset+XX];
 110         shY              = shiftvec[i_shift_offset+YY];
 111         shZ              = shiftvec[i_shift_offset+ZZ];
 112
 113         /* Load limits for loop over neighbors */
 114         j_index_start    = jindex[iidx];
 115         j_index_end      = jindex[iidx+1];
 116
 117         /* Get outer coordinate index */
 118         inr              = iinr[iidx];
 119         i_coord_offset   = DIM*inr;
 120
 121         /* Load i particle coords and add shift vector */
 122         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 123         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 124         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 125         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 126         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 127         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 128         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 129         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 130         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 131         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 132         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 133         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 134
 135         fix0             = 0.0;
 136         fiy0             = 0.0;
 137         fiz0             = 0.0;
 138         fix1             = 0.0;
 139         fiy1             = 0.0;
 140         fiz1             = 0.0;
 141         fix2             = 0.0;
 142         fiy2             = 0.0;
 143         fiz2             = 0.0;
 144         fix3             = 0.0;
 145         fiy3             = 0.0;
 146         fiz3             = 0.0;
 147
 148         /* Reset potential sums */
 149         velecsum         = 0.0;
 150         vvdwsum          = 0.0;
 151
 152         /* Start inner kernel loop */
 153         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 154         {
 155             /* Get j neighbor index, and coordinate index */
 156             jnr              = jjnr[jidx];
 157             j_coord_offset   = DIM*jnr;
 158
 159             /* load j atom coordinates */
 160             jx0              = x[j_coord_offset+DIM*0+XX];
 161             jy0              = x[j_coord_offset+DIM*0+YY];
 162             jz0              = x[j_coord_offset+DIM*0+ZZ];
 163
 164             /* Calculate displacement vector */
 165             dx00             = ix0 - jx0;
 166             dy00             = iy0 - jy0;
 167             dz00             = iz0 - jz0;
 168             dx10             = ix1 - jx0;
 169             dy10             = iy1 - jy0;
 170             dz10             = iz1 - jz0;
 171             dx20             = ix2 - jx0;
 172             dy20             = iy2 - jy0;
 173             dz20             = iz2 - jz0;
 174             dx30             = ix3 - jx0;
 175             dy30             = iy3 - jy0;
 176             dz30             = iz3 - jz0;
 177
 178             /* Calculate squared distance and things based on it */
 179             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 180             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 181             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 182             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 183
 184             rinv00           = gmx_invsqrt(rsq00);
 185             rinv10           = gmx_invsqrt(rsq10);
 186             rinv20           = gmx_invsqrt(rsq20);
 187             rinv30           = gmx_invsqrt(rsq30);
 188
 189             rinvsq00         = rinv00*rinv00;
 190             rinvsq10         = rinv10*rinv10;
 191             rinvsq20         = rinv20*rinv20;
 192             rinvsq30         = rinv30*rinv30;
 193
 194             /* Load parameters for j particles */
 195             jq0              = charge[jnr+0];
 196             vdwjidx0         = 3*vdwtype[jnr+0];
 197
 198             /**************************
 199              * CALCULATE INTERACTIONS *
 200              **************************/
 201
 202             r00              = rsq00*rinv00;
 203
 204             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 205             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 206             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 207
 208             /* BUCKINGHAM DISPERSION/REPULSION */
 209             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 210             vvdw6            = c6_00*rinvsix;
 211             br               = cexp2_00*r00;
 212             vvdwexp          = cexp1_00*exp(-br);
 213             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 214             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 215
 216             /* Update potential sums from outer loop */
 217             vvdwsum         += vvdw;
 218
 219             fscal            = fvdw;
 220
 221             /* Calculate temporary vectorial force */
 222             tx               = fscal*dx00;
 223             ty               = fscal*dy00;
 224             tz               = fscal*dz00;
 225
 226             /* Update vectorial force */
 227             fix0            += tx;
 228             fiy0            += ty;
 229             fiz0            += tz;
 230             f[j_coord_offset+DIM*0+XX] -= tx;
 231             f[j_coord_offset+DIM*0+YY] -= ty;
 232             f[j_coord_offset+DIM*0+ZZ] -= tz;
 233
 234             /**************************
 235              * CALCULATE INTERACTIONS *
 236              **************************/
 237
 238             qq10             = iq1*jq0;
 239
 240             /* COULOMB ELECTROSTATICS */
 241             velec            = qq10*rinv10;
 242             felec            = velec*rinvsq10;
 243
 244             /* Update potential sums from outer loop */
 245             velecsum        += velec;
 246
 247             fscal            = felec;
 248
 249             /* Calculate temporary vectorial force */
 250             tx               = fscal*dx10;
 251             ty               = fscal*dy10;
 252             tz               = fscal*dz10;
 253
 254             /* Update vectorial force */
 255             fix1            += tx;
 256             fiy1            += ty;
 257             fiz1            += tz;
 258             f[j_coord_offset+DIM*0+XX] -= tx;
 259             f[j_coord_offset+DIM*0+YY] -= ty;
 260             f[j_coord_offset+DIM*0+ZZ] -= tz;
 261
 262             /**************************
 263              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             qq20             = iq2*jq0;
 267
 268             /* COULOMB ELECTROSTATICS */
 269             velec            = qq20*rinv20;
 270             felec            = velec*rinvsq20;
 271
 272             /* Update potential sums from outer loop */
 273             velecsum        += velec;
 274
 275             fscal            = felec;
 276
 277             /* Calculate temporary vectorial force */
 278             tx               = fscal*dx20;
 279             ty               = fscal*dy20;
 280             tz               = fscal*dz20;
 281
 282             /* Update vectorial force */
 283             fix2            += tx;
 284             fiy2            += ty;
 285             fiz2            += tz;
 286             f[j_coord_offset+DIM*0+XX] -= tx;
 287             f[j_coord_offset+DIM*0+YY] -= ty;
 288             f[j_coord_offset+DIM*0+ZZ] -= tz;
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             qq30             = iq3*jq0;
 295
 296             /* COULOMB ELECTROSTATICS */
 297             velec            = qq30*rinv30;
 298             felec            = velec*rinvsq30;
 299
 300             /* Update potential sums from outer loop */
 301             velecsum        += velec;
 302
 303             fscal            = felec;
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = fscal*dx30;
 307             ty               = fscal*dy30;
 308             tz               = fscal*dz30;
 309
 310             /* Update vectorial force */
 311             fix3            += tx;
 312             fiy3            += ty;
 313             fiz3            += tz;
 314             f[j_coord_offset+DIM*0+XX] -= tx;
 315             f[j_coord_offset+DIM*0+YY] -= ty;
 316             f[j_coord_offset+DIM*0+ZZ] -= tz;
 317
 318             /* Inner loop uses 145 flops */
 319         }
 320         /* End of innermost loop */
 321
 322         tx = ty = tz = 0;
 323         f[i_coord_offset+DIM*0+XX] += fix0;
 324         f[i_coord_offset+DIM*0+YY] += fiy0;
 325         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 326         tx                         += fix0;
 327         ty                         += fiy0;
 328         tz                         += fiz0;
 329         f[i_coord_offset+DIM*1+XX] += fix1;
 330         f[i_coord_offset+DIM*1+YY] += fiy1;
 331         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 332         tx                         += fix1;
 333         ty                         += fiy1;
 334         tz                         += fiz1;
 335         f[i_coord_offset+DIM*2+XX] += fix2;
 336         f[i_coord_offset+DIM*2+YY] += fiy2;
 337         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 338         tx                         += fix2;
 339         ty                         += fiy2;
 340         tz                         += fiz2;
 341         f[i_coord_offset+DIM*3+XX] += fix3;
 342         f[i_coord_offset+DIM*3+YY] += fiy3;
 343         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 344         tx                         += fix3;
 345         ty                         += fiy3;
 346         tz                         += fiz3;
 347         fshift[i_shift_offset+XX]  += tx;
 348         fshift[i_shift_offset+YY]  += ty;
 349         fshift[i_shift_offset+ZZ]  += tz;
 350
 351         ggid                        = gid[iidx];
 352         /* Update potential energies */
 353         kernel_data->energygrp_elec[ggid] += velecsum;
 354         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 355
 356         /* Increment number of inner iterations */
 357         inneriter                  += j_index_end - j_index_start;
 358
 359         /* Outer loop uses 41 flops */
 360     }
 361
 362     /* Increment number of outer iterations */
 363     outeriter        += nri;
 364
 365     /* Update outer/inner flops */
 366
 367     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*145);
 368 }
 369 /*
 370  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4P1_F_c
 371  * Electrostatics interaction: Coulomb
 372  * VdW interaction:            Buckingham
 373  * Geometry:                   Water4-Particle
 374  * Calculate force/pot:        Force
 375  */
 376 void
 377 nb_kernel_ElecCoul_VdwBham_GeomW4P1_F_c
 378                     (t_nblist * gmx_restrict                nlist,
 379                      rvec * gmx_restrict                    xx,
 380                      rvec * gmx_restrict                    ff,
 381                      t_forcerec * gmx_restrict              fr,
 382                      t_mdatoms * gmx_restrict               mdatoms,
 383                      nb_kernel_data_t * gmx_restrict        kernel_data,
 384                      t_nrnb * gmx_restrict                  nrnb)
 385 {
 386     int              i_shift_offset,i_coord_offset,j_coord_offset;
 387     int              j_index_start,j_index_end;
 388     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 389     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 390     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 391     real             *shiftvec,*fshift,*x,*f;
 392     int              vdwioffset0;
 393     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 394     int              vdwioffset1;
 395     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 396     int              vdwioffset2;
 397     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 398     int              vdwioffset3;
 399     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 400     int              vdwjidx0;
 401     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 402     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 403     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 404     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 405     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 406     real             velec,felec,velecsum,facel,crf,krf,krf2;
 407     real             *charge;
 408     int              nvdwtype;
 409     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 410     int              *vdwtype;
 411     real             *vdwparam;
 412
 413     x                = xx[0];
 414     f                = ff[0];
 415
 416     nri              = nlist->nri;
 417     iinr             = nlist->iinr;
 418     jindex           = nlist->jindex;
 419     jjnr             = nlist->jjnr;
 420     shiftidx         = nlist->shift;
 421     gid              = nlist->gid;
 422     shiftvec         = fr->shift_vec[0];
 423     fshift           = fr->fshift[0];
 424     facel            = fr->epsfac;
 425     charge           = mdatoms->chargeA;
 426     nvdwtype         = fr->ntype;
 427     vdwparam         = fr->nbfp;
 428     vdwtype          = mdatoms->typeA;
 429
 430     /* Setup water-specific parameters */
 431     inr              = nlist->iinr[0];
 432     iq1              = facel*charge[inr+1];
 433     iq2              = facel*charge[inr+2];
 434     iq3              = facel*charge[inr+3];
 435     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 436
 437     outeriter        = 0;
 438     inneriter        = 0;
 439
 440     /* Start outer loop over neighborlists */
 441     for(iidx=0; iidx<nri; iidx++)
 442     {
 443         /* Load shift vector for this list */
 444         i_shift_offset   = DIM*shiftidx[iidx];
 445         shX              = shiftvec[i_shift_offset+XX];
 446         shY              = shiftvec[i_shift_offset+YY];
 447         shZ              = shiftvec[i_shift_offset+ZZ];
 448
 449         /* Load limits for loop over neighbors */
 450         j_index_start    = jindex[iidx];
 451         j_index_end      = jindex[iidx+1];
 452
 453         /* Get outer coordinate index */
 454         inr              = iinr[iidx];
 455         i_coord_offset   = DIM*inr;
 456
 457         /* Load i particle coords and add shift vector */
 458         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 459         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 460         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 461         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 462         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 463         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 464         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 465         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 466         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 467         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 468         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 469         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 470
 471         fix0             = 0.0;
 472         fiy0             = 0.0;
 473         fiz0             = 0.0;
 474         fix1             = 0.0;
 475         fiy1             = 0.0;
 476         fiz1             = 0.0;
 477         fix2             = 0.0;
 478         fiy2             = 0.0;
 479         fiz2             = 0.0;
 480         fix3             = 0.0;
 481         fiy3             = 0.0;
 482         fiz3             = 0.0;
 483
 484         /* Start inner kernel loop */
 485         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 486         {
 487             /* Get j neighbor index, and coordinate index */
 488             jnr              = jjnr[jidx];
 489             j_coord_offset   = DIM*jnr;
 490
 491             /* load j atom coordinates */
 492             jx0              = x[j_coord_offset+DIM*0+XX];
 493             jy0              = x[j_coord_offset+DIM*0+YY];
 494             jz0              = x[j_coord_offset+DIM*0+ZZ];
 495
 496             /* Calculate displacement vector */
 497             dx00             = ix0 - jx0;
 498             dy00             = iy0 - jy0;
 499             dz00             = iz0 - jz0;
 500             dx10             = ix1 - jx0;
 501             dy10             = iy1 - jy0;
 502             dz10             = iz1 - jz0;
 503             dx20             = ix2 - jx0;
 504             dy20             = iy2 - jy0;
 505             dz20             = iz2 - jz0;
 506             dx30             = ix3 - jx0;
 507             dy30             = iy3 - jy0;
 508             dz30             = iz3 - 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             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 515
 516             rinv00           = gmx_invsqrt(rsq00);
 517             rinv10           = gmx_invsqrt(rsq10);
 518             rinv20           = gmx_invsqrt(rsq20);
 519             rinv30           = gmx_invsqrt(rsq30);
 520
 521             rinvsq00         = rinv00*rinv00;
 522             rinvsq10         = rinv10*rinv10;
 523             rinvsq20         = rinv20*rinv20;
 524             rinvsq30         = rinv30*rinv30;
 525
 526             /* Load parameters for j particles */
 527             jq0              = charge[jnr+0];
 528             vdwjidx0         = 3*vdwtype[jnr+0];
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             r00              = rsq00*rinv00;
 535
 536             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 537             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 538             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 539
 540             /* BUCKINGHAM DISPERSION/REPULSION */
 541             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 542             vvdw6            = c6_00*rinvsix;
 543             br               = cexp2_00*r00;
 544             vvdwexp          = cexp1_00*exp(-br);
 545             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 546
 547             fscal            = fvdw;
 548
 549             /* Calculate temporary vectorial force */
 550             tx               = fscal*dx00;
 551             ty               = fscal*dy00;
 552             tz               = fscal*dz00;
 553
 554             /* Update vectorial force */
 555             fix0            += tx;
 556             fiy0            += ty;
 557             fiz0            += tz;
 558             f[j_coord_offset+DIM*0+XX] -= tx;
 559             f[j_coord_offset+DIM*0+YY] -= ty;
 560             f[j_coord_offset+DIM*0+ZZ] -= tz;
 561
 562             /**************************
 563              * CALCULATE INTERACTIONS *
 564              **************************/
 565
 566             qq10             = iq1*jq0;
 567
 568             /* COULOMB ELECTROSTATICS */
 569             velec            = qq10*rinv10;
 570             felec            = velec*rinvsq10;
 571
 572             fscal            = felec;
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = fscal*dx10;
 576             ty               = fscal*dy10;
 577             tz               = fscal*dz10;
 578
 579             /* Update vectorial force */
 580             fix1            += tx;
 581             fiy1            += ty;
 582             fiz1            += tz;
 583             f[j_coord_offset+DIM*0+XX] -= tx;
 584             f[j_coord_offset+DIM*0+YY] -= ty;
 585             f[j_coord_offset+DIM*0+ZZ] -= tz;
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             qq20             = iq2*jq0;
 592
 593             /* COULOMB ELECTROSTATICS */
 594             velec            = qq20*rinv20;
 595             felec            = velec*rinvsq20;
 596
 597             fscal            = felec;
 598
 599             /* Calculate temporary vectorial force */
 600             tx               = fscal*dx20;
 601             ty               = fscal*dy20;
 602             tz               = fscal*dz20;
 603
 604             /* Update vectorial force */
 605             fix2            += tx;
 606             fiy2            += ty;
 607             fiz2            += tz;
 608             f[j_coord_offset+DIM*0+XX] -= tx;
 609             f[j_coord_offset+DIM*0+YY] -= ty;
 610             f[j_coord_offset+DIM*0+ZZ] -= tz;
 611
 612             /**************************
 613              * CALCULATE INTERACTIONS *
 614              **************************/
 615
 616             qq30             = iq3*jq0;
 617
 618             /* COULOMB ELECTROSTATICS */
 619             velec            = qq30*rinv30;
 620             felec            = velec*rinvsq30;
 621
 622             fscal            = felec;
 623
 624             /* Calculate temporary vectorial force */
 625             tx               = fscal*dx30;
 626             ty               = fscal*dy30;
 627             tz               = fscal*dz30;
 628
 629             /* Update vectorial force */
 630             fix3            += tx;
 631             fiy3            += ty;
 632             fiz3            += tz;
 633             f[j_coord_offset+DIM*0+XX] -= tx;
 634             f[j_coord_offset+DIM*0+YY] -= ty;
 635             f[j_coord_offset+DIM*0+ZZ] -= tz;
 636
 637             /* Inner loop uses 139 flops */
 638         }
 639         /* End of innermost loop */
 640
 641         tx = ty = tz = 0;
 642         f[i_coord_offset+DIM*0+XX] += fix0;
 643         f[i_coord_offset+DIM*0+YY] += fiy0;
 644         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 645         tx                         += fix0;
 646         ty                         += fiy0;
 647         tz                         += fiz0;
 648         f[i_coord_offset+DIM*1+XX] += fix1;
 649         f[i_coord_offset+DIM*1+YY] += fiy1;
 650         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 651         tx                         += fix1;
 652         ty                         += fiy1;
 653         tz                         += fiz1;
 654         f[i_coord_offset+DIM*2+XX] += fix2;
 655         f[i_coord_offset+DIM*2+YY] += fiy2;
 656         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 657         tx                         += fix2;
 658         ty                         += fiy2;
 659         tz                         += fiz2;
 660         f[i_coord_offset+DIM*3+XX] += fix3;
 661         f[i_coord_offset+DIM*3+YY] += fiy3;
 662         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 663         tx                         += fix3;
 664         ty                         += fiy3;
 665         tz                         += fiz3;
 666         fshift[i_shift_offset+XX]  += tx;
 667         fshift[i_shift_offset+YY]  += ty;
 668         fshift[i_shift_offset+ZZ]  += tz;
 669
 670         /* Increment number of inner iterations */
 671         inneriter                  += j_index_end - j_index_start;
 672
 673         /* Outer loop uses 39 flops */
 674     }
 675
 676     /* Increment number of outer iterations */
 677     outeriter        += nri;
 678
 679     /* Update outer/inner flops */
 680
 681     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);
 682 }