src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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_ElecRF_VdwBham_GeomW4P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRF_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     krf              = fr->ic->k_rf;
  91     krf2             = krf*2.0;
  92     crf              = fr->ic->c_rf;
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq1              = facel*charge[inr+1];
 100     iq2              = facel*charge[inr+2];
 101     iq3              = facel*charge[inr+3];
 102     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 129         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 130         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 131         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 132         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 133         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 134         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 135         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 136         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 137
 138         fix0             = 0.0;
 139         fiy0             = 0.0;
 140         fiz0             = 0.0;
 141         fix1             = 0.0;
 142         fiy1             = 0.0;
 143         fiz1             = 0.0;
 144         fix2             = 0.0;
 145         fiy2             = 0.0;
 146         fiz2             = 0.0;
 147         fix3             = 0.0;
 148         fiy3             = 0.0;
 149         fiz3             = 0.0;
 150
 151         /* Reset potential sums */
 152         velecsum         = 0.0;
 153         vvdwsum          = 0.0;
 154
 155         /* Start inner kernel loop */
 156         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 157         {
 158             /* Get j neighbor index, and coordinate index */
 159             jnr              = jjnr[jidx];
 160             j_coord_offset   = DIM*jnr;
 161
 162             /* load j atom coordinates */
 163             jx0              = x[j_coord_offset+DIM*0+XX];
 164             jy0              = x[j_coord_offset+DIM*0+YY];
 165             jz0              = x[j_coord_offset+DIM*0+ZZ];
 166
 167             /* Calculate displacement vector */
 168             dx00             = ix0 - jx0;
 169             dy00             = iy0 - jy0;
 170             dz00             = iz0 - jz0;
 171             dx10             = ix1 - jx0;
 172             dy10             = iy1 - jy0;
 173             dz10             = iz1 - jz0;
 174             dx20             = ix2 - jx0;
 175             dy20             = iy2 - jy0;
 176             dz20             = iz2 - jz0;
 177             dx30             = ix3 - jx0;
 178             dy30             = iy3 - jy0;
 179             dz30             = iz3 - jz0;
 180
 181             /* Calculate squared distance and things based on it */
 182             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 183             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 184             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 185             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 186
 187             rinv00           = gmx_invsqrt(rsq00);
 188             rinv10           = gmx_invsqrt(rsq10);
 189             rinv20           = gmx_invsqrt(rsq20);
 190             rinv30           = gmx_invsqrt(rsq30);
 191
 192             rinvsq00         = rinv00*rinv00;
 193             rinvsq10         = rinv10*rinv10;
 194             rinvsq20         = rinv20*rinv20;
 195             rinvsq30         = rinv30*rinv30;
 196
 197             /* Load parameters for j particles */
 198             jq0              = charge[jnr+0];
 199             vdwjidx0         = 3*vdwtype[jnr+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             r00              = rsq00*rinv00;
 206
 207             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 208             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 209             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 210
 211             /* BUCKINGHAM DISPERSION/REPULSION */
 212             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 213             vvdw6            = c6_00*rinvsix;
 214             br               = cexp2_00*r00;
 215             vvdwexp          = cexp1_00*exp(-br);
 216             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 217             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 218
 219             /* Update potential sums from outer loop */
 220             vvdwsum         += vvdw;
 221
 222             fscal            = fvdw;
 223
 224             /* Calculate temporary vectorial force */
 225             tx               = fscal*dx00;
 226             ty               = fscal*dy00;
 227             tz               = fscal*dz00;
 228
 229             /* Update vectorial force */
 230             fix0            += tx;
 231             fiy0            += ty;
 232             fiz0            += tz;
 233             f[j_coord_offset+DIM*0+XX] -= tx;
 234             f[j_coord_offset+DIM*0+YY] -= ty;
 235             f[j_coord_offset+DIM*0+ZZ] -= tz;
 236
 237             /**************************
 238              * CALCULATE INTERACTIONS *
 239              **************************/
 240
 241             qq10             = iq1*jq0;
 242
 243             /* REACTION-FIELD ELECTROSTATICS */
 244             velec            = qq10*(rinv10+krf*rsq10-crf);
 245             felec            = qq10*(rinv10*rinvsq10-krf2);
 246
 247             /* Update potential sums from outer loop */
 248             velecsum        += velec;
 249
 250             fscal            = felec;
 251
 252             /* Calculate temporary vectorial force */
 253             tx               = fscal*dx10;
 254             ty               = fscal*dy10;
 255             tz               = fscal*dz10;
 256
 257             /* Update vectorial force */
 258             fix1            += tx;
 259             fiy1            += ty;
 260             fiz1            += tz;
 261             f[j_coord_offset+DIM*0+XX] -= tx;
 262             f[j_coord_offset+DIM*0+YY] -= ty;
 263             f[j_coord_offset+DIM*0+ZZ] -= tz;
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             qq20             = iq2*jq0;
 270
 271             /* REACTION-FIELD ELECTROSTATICS */
 272             velec            = qq20*(rinv20+krf*rsq20-crf);
 273             felec            = qq20*(rinv20*rinvsq20-krf2);
 274
 275             /* Update potential sums from outer loop */
 276             velecsum        += velec;
 277
 278             fscal            = felec;
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = fscal*dx20;
 282             ty               = fscal*dy20;
 283             tz               = fscal*dz20;
 284
 285             /* Update vectorial force */
 286             fix2            += tx;
 287             fiy2            += ty;
 288             fiz2            += tz;
 289             f[j_coord_offset+DIM*0+XX] -= tx;
 290             f[j_coord_offset+DIM*0+YY] -= ty;
 291             f[j_coord_offset+DIM*0+ZZ] -= tz;
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             qq30             = iq3*jq0;
 298
 299             /* REACTION-FIELD ELECTROSTATICS */
 300             velec            = qq30*(rinv30+krf*rsq30-crf);
 301             felec            = qq30*(rinv30*rinvsq30-krf2);
 302
 303             /* Update potential sums from outer loop */
 304             velecsum        += velec;
 305
 306             fscal            = felec;
 307
 308             /* Calculate temporary vectorial force */
 309             tx               = fscal*dx30;
 310             ty               = fscal*dy30;
 311             tz               = fscal*dz30;
 312
 313             /* Update vectorial force */
 314             fix3            += tx;
 315             fiy3            += ty;
 316             fiz3            += tz;
 317             f[j_coord_offset+DIM*0+XX] -= tx;
 318             f[j_coord_offset+DIM*0+YY] -= ty;
 319             f[j_coord_offset+DIM*0+ZZ] -= tz;
 320
 321             /* Inner loop uses 157 flops */
 322         }
 323         /* End of innermost loop */
 324
 325         tx = ty = tz = 0;
 326         f[i_coord_offset+DIM*0+XX] += fix0;
 327         f[i_coord_offset+DIM*0+YY] += fiy0;
 328         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 329         tx                         += fix0;
 330         ty                         += fiy0;
 331         tz                         += fiz0;
 332         f[i_coord_offset+DIM*1+XX] += fix1;
 333         f[i_coord_offset+DIM*1+YY] += fiy1;
 334         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 335         tx                         += fix1;
 336         ty                         += fiy1;
 337         tz                         += fiz1;
 338         f[i_coord_offset+DIM*2+XX] += fix2;
 339         f[i_coord_offset+DIM*2+YY] += fiy2;
 340         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 341         tx                         += fix2;
 342         ty                         += fiy2;
 343         tz                         += fiz2;
 344         f[i_coord_offset+DIM*3+XX] += fix3;
 345         f[i_coord_offset+DIM*3+YY] += fiy3;
 346         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 347         tx                         += fix3;
 348         ty                         += fiy3;
 349         tz                         += fiz3;
 350         fshift[i_shift_offset+XX]  += tx;
 351         fshift[i_shift_offset+YY]  += ty;
 352         fshift[i_shift_offset+ZZ]  += tz;
 353
 354         ggid                        = gid[iidx];
 355         /* Update potential energies */
 356         kernel_data->energygrp_elec[ggid] += velecsum;
 357         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 358
 359         /* Increment number of inner iterations */
 360         inneriter                  += j_index_end - j_index_start;
 361
 362         /* Outer loop uses 41 flops */
 363     }
 364
 365     /* Increment number of outer iterations */
 366     outeriter        += nri;
 367
 368     /* Update outer/inner flops */
 369
 370     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*157);
 371 }
 372 /*
 373  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4P1_F_c
 374  * Electrostatics interaction: ReactionField
 375  * VdW interaction:            Buckingham
 376  * Geometry:                   Water4-Particle
 377  * Calculate force/pot:        Force
 378  */
 379 void
 380 nb_kernel_ElecRF_VdwBham_GeomW4P1_F_c
 381                     (t_nblist * gmx_restrict                nlist,
 382                      rvec * gmx_restrict                    xx,
 383                      rvec * gmx_restrict                    ff,
 384                      t_forcerec * gmx_restrict              fr,
 385                      t_mdatoms * gmx_restrict               mdatoms,
 386                      nb_kernel_data_t * gmx_restrict        kernel_data,
 387                      t_nrnb * gmx_restrict                  nrnb)
 388 {
 389     int              i_shift_offset,i_coord_offset,j_coord_offset;
 390     int              j_index_start,j_index_end;
 391     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 392     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 393     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 394     real             *shiftvec,*fshift,*x,*f;
 395     int              vdwioffset0;
 396     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 397     int              vdwioffset1;
 398     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 399     int              vdwioffset2;
 400     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 401     int              vdwioffset3;
 402     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 403     int              vdwjidx0;
 404     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 405     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 406     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 407     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 408     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 409     real             velec,felec,velecsum,facel,crf,krf,krf2;
 410     real             *charge;
 411     int              nvdwtype;
 412     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 413     int              *vdwtype;
 414     real             *vdwparam;
 415
 416     x                = xx[0];
 417     f                = ff[0];
 418
 419     nri              = nlist->nri;
 420     iinr             = nlist->iinr;
 421     jindex           = nlist->jindex;
 422     jjnr             = nlist->jjnr;
 423     shiftidx         = nlist->shift;
 424     gid              = nlist->gid;
 425     shiftvec         = fr->shift_vec[0];
 426     fshift           = fr->fshift[0];
 427     facel            = fr->epsfac;
 428     charge           = mdatoms->chargeA;
 429     krf              = fr->ic->k_rf;
 430     krf2             = krf*2.0;
 431     crf              = fr->ic->c_rf;
 432     nvdwtype         = fr->ntype;
 433     vdwparam         = fr->nbfp;
 434     vdwtype          = mdatoms->typeA;
 435
 436     /* Setup water-specific parameters */
 437     inr              = nlist->iinr[0];
 438     iq1              = facel*charge[inr+1];
 439     iq2              = facel*charge[inr+2];
 440     iq3              = facel*charge[inr+3];
 441     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 442
 443     outeriter        = 0;
 444     inneriter        = 0;
 445
 446     /* Start outer loop over neighborlists */
 447     for(iidx=0; iidx<nri; iidx++)
 448     {
 449         /* Load shift vector for this list */
 450         i_shift_offset   = DIM*shiftidx[iidx];
 451         shX              = shiftvec[i_shift_offset+XX];
 452         shY              = shiftvec[i_shift_offset+YY];
 453         shZ              = shiftvec[i_shift_offset+ZZ];
 454
 455         /* Load limits for loop over neighbors */
 456         j_index_start    = jindex[iidx];
 457         j_index_end      = jindex[iidx+1];
 458
 459         /* Get outer coordinate index */
 460         inr              = iinr[iidx];
 461         i_coord_offset   = DIM*inr;
 462
 463         /* Load i particle coords and add shift vector */
 464         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 465         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 466         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 467         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 468         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 469         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 470         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 471         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 472         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 473         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 474         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 475         iz3              = shZ + x[i_coord_offset+DIM*3+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         fix3             = 0.0;
 487         fiy3             = 0.0;
 488         fiz3             = 0.0;
 489
 490         /* Start inner kernel loop */
 491         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 492         {
 493             /* Get j neighbor index, and coordinate index */
 494             jnr              = jjnr[jidx];
 495             j_coord_offset   = DIM*jnr;
 496
 497             /* load j atom coordinates */
 498             jx0              = x[j_coord_offset+DIM*0+XX];
 499             jy0              = x[j_coord_offset+DIM*0+YY];
 500             jz0              = x[j_coord_offset+DIM*0+ZZ];
 501
 502             /* Calculate displacement vector */
 503             dx00             = ix0 - jx0;
 504             dy00             = iy0 - jy0;
 505             dz00             = iz0 - jz0;
 506             dx10             = ix1 - jx0;
 507             dy10             = iy1 - jy0;
 508             dz10             = iz1 - jz0;
 509             dx20             = ix2 - jx0;
 510             dy20             = iy2 - jy0;
 511             dz20             = iz2 - jz0;
 512             dx30             = ix3 - jx0;
 513             dy30             = iy3 - jy0;
 514             dz30             = iz3 - jz0;
 515
 516             /* Calculate squared distance and things based on it */
 517             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 518             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 519             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 520             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 521
 522             rinv00           = gmx_invsqrt(rsq00);
 523             rinv10           = gmx_invsqrt(rsq10);
 524             rinv20           = gmx_invsqrt(rsq20);
 525             rinv30           = gmx_invsqrt(rsq30);
 526
 527             rinvsq00         = rinv00*rinv00;
 528             rinvsq10         = rinv10*rinv10;
 529             rinvsq20         = rinv20*rinv20;
 530             rinvsq30         = rinv30*rinv30;
 531
 532             /* Load parameters for j particles */
 533             jq0              = charge[jnr+0];
 534             vdwjidx0         = 3*vdwtype[jnr+0];
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             r00              = rsq00*rinv00;
 541
 542             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 543             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 544             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 545
 546             /* BUCKINGHAM DISPERSION/REPULSION */
 547             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 548             vvdw6            = c6_00*rinvsix;
 549             br               = cexp2_00*r00;
 550             vvdwexp          = cexp1_00*exp(-br);
 551             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 552
 553             fscal            = fvdw;
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = fscal*dx00;
 557             ty               = fscal*dy00;
 558             tz               = fscal*dz00;
 559
 560             /* Update vectorial force */
 561             fix0            += tx;
 562             fiy0            += ty;
 563             fiz0            += tz;
 564             f[j_coord_offset+DIM*0+XX] -= tx;
 565             f[j_coord_offset+DIM*0+YY] -= ty;
 566             f[j_coord_offset+DIM*0+ZZ] -= tz;
 567
 568             /**************************
 569              * CALCULATE INTERACTIONS *
 570              **************************/
 571
 572             qq10             = iq1*jq0;
 573
 574             /* REACTION-FIELD ELECTROSTATICS */
 575             felec            = qq10*(rinv10*rinvsq10-krf2);
 576
 577             fscal            = felec;
 578
 579             /* Calculate temporary vectorial force */
 580             tx               = fscal*dx10;
 581             ty               = fscal*dy10;
 582             tz               = fscal*dz10;
 583
 584             /* Update vectorial force */
 585             fix1            += tx;
 586             fiy1            += ty;
 587             fiz1            += tz;
 588             f[j_coord_offset+DIM*0+XX] -= tx;
 589             f[j_coord_offset+DIM*0+YY] -= ty;
 590             f[j_coord_offset+DIM*0+ZZ] -= tz;
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             qq20             = iq2*jq0;
 597
 598             /* REACTION-FIELD ELECTROSTATICS */
 599             felec            = qq20*(rinv20*rinvsq20-krf2);
 600
 601             fscal            = felec;
 602
 603             /* Calculate temporary vectorial force */
 604             tx               = fscal*dx20;
 605             ty               = fscal*dy20;
 606             tz               = fscal*dz20;
 607
 608             /* Update vectorial force */
 609             fix2            += tx;
 610             fiy2            += ty;
 611             fiz2            += tz;
 612             f[j_coord_offset+DIM*0+XX] -= tx;
 613             f[j_coord_offset+DIM*0+YY] -= ty;
 614             f[j_coord_offset+DIM*0+ZZ] -= tz;
 615
 616             /**************************
 617              * CALCULATE INTERACTIONS *
 618              **************************/
 619
 620             qq30             = iq3*jq0;
 621
 622             /* REACTION-FIELD ELECTROSTATICS */
 623             felec            = qq30*(rinv30*rinvsq30-krf2);
 624
 625             fscal            = felec;
 626
 627             /* Calculate temporary vectorial force */
 628             tx               = fscal*dx30;
 629             ty               = fscal*dy30;
 630             tz               = fscal*dz30;
 631
 632             /* Update vectorial force */
 633             fix3            += tx;
 634             fiy3            += ty;
 635             fiz3            += 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             /* Inner loop uses 139 flops */
 641         }
 642         /* End of innermost loop */
 643
 644         tx = ty = tz = 0;
 645         f[i_coord_offset+DIM*0+XX] += fix0;
 646         f[i_coord_offset+DIM*0+YY] += fiy0;
 647         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 648         tx                         += fix0;
 649         ty                         += fiy0;
 650         tz                         += fiz0;
 651         f[i_coord_offset+DIM*1+XX] += fix1;
 652         f[i_coord_offset+DIM*1+YY] += fiy1;
 653         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 654         tx                         += fix1;
 655         ty                         += fiy1;
 656         tz                         += fiz1;
 657         f[i_coord_offset+DIM*2+XX] += fix2;
 658         f[i_coord_offset+DIM*2+YY] += fiy2;
 659         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 660         tx                         += fix2;
 661         ty                         += fiy2;
 662         tz                         += fiz2;
 663         f[i_coord_offset+DIM*3+XX] += fix3;
 664         f[i_coord_offset+DIM*3+YY] += fiy3;
 665         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 666         tx                         += fix3;
 667         ty                         += fiy3;
 668         tz                         += fiz3;
 669         fshift[i_shift_offset+XX]  += tx;
 670         fshift[i_shift_offset+YY]  += ty;
 671         fshift[i_shift_offset+ZZ]  += tz;
 672
 673         /* Increment number of inner iterations */
 674         inneriter                  += j_index_end - j_index_start;
 675
 676         /* Outer loop uses 39 flops */
 677     }
 678
 679     /* Increment number of outer iterations */
 680     outeriter        += nri;
 681
 682     /* Update outer/inner flops */
 683
 684     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);
 685 }