src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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_ElecRFCut_VdwLJSw_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  74
  75     x                = xx[0];
  76     f                = ff[0];
  77
  78     nri              = nlist->nri;
  79     iinr             = nlist->iinr;
  80     jindex           = nlist->jindex;
  81     jjnr             = nlist->jjnr;
  82     shiftidx         = nlist->shift;
  83     gid              = nlist->gid;
  84     shiftvec         = fr->shift_vec[0];
  85     fshift           = fr->fshift[0];
  86     facel            = fr->epsfac;
  87     charge           = mdatoms->chargeA;
  88     krf              = fr->ic->k_rf;
  89     krf2             = krf*2.0;
  90     crf              = fr->ic->c_rf;
  91     nvdwtype         = fr->ntype;
  92     vdwparam         = fr->nbfp;
  93     vdwtype          = mdatoms->typeA;
  94
  95     /* Setup water-specific parameters */
  96     inr              = nlist->iinr[0];
  97     iq0              = facel*charge[inr+0];
  98     iq1              = facel*charge[inr+1];
  99     iq2              = facel*charge[inr+2];
 100     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 101
 102     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 103     rcutoff          = fr->rcoulomb;
 104     rcutoff2         = rcutoff*rcutoff;
 105
 106     rswitch          = fr->rvdw_switch;
 107     /* Setup switch parameters */
 108     d                = rcutoff-rswitch;
 109     swV3             = -10.0/(d*d*d);
 110     swV4             =  15.0/(d*d*d*d);
 111     swV5             =  -6.0/(d*d*d*d*d);
 112     swF2             = -30.0/(d*d*d);
 113     swF3             =  60.0/(d*d*d*d);
 114     swF4             = -30.0/(d*d*d*d*d);
 115
 116     outeriter        = 0;
 117     inneriter        = 0;
 118
 119     /* Start outer loop over neighborlists */
 120     for(iidx=0; iidx<nri; iidx++)
 121     {
 122         /* Load shift vector for this list */
 123         i_shift_offset   = DIM*shiftidx[iidx];
 124         shX              = shiftvec[i_shift_offset+XX];
 125         shY              = shiftvec[i_shift_offset+YY];
 126         shZ              = shiftvec[i_shift_offset+ZZ];
 127
 128         /* Load limits for loop over neighbors */
 129         j_index_start    = jindex[iidx];
 130         j_index_end      = jindex[iidx+1];
 131
 132         /* Get outer coordinate index */
 133         inr              = iinr[iidx];
 134         i_coord_offset   = DIM*inr;
 135
 136         /* Load i particle coords and add shift vector */
 137         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 138         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 139         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 140         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 141         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 142         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 143         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 144         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 145         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 146
 147         fix0             = 0.0;
 148         fiy0             = 0.0;
 149         fiz0             = 0.0;
 150         fix1             = 0.0;
 151         fiy1             = 0.0;
 152         fiz1             = 0.0;
 153         fix2             = 0.0;
 154         fiy2             = 0.0;
 155         fiz2             = 0.0;
 156
 157         /* Reset potential sums */
 158         velecsum         = 0.0;
 159         vvdwsum          = 0.0;
 160
 161         /* Start inner kernel loop */
 162         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 163         {
 164             /* Get j neighbor index, and coordinate index */
 165             jnr              = jjnr[jidx];
 166             j_coord_offset   = DIM*jnr;
 167
 168             /* load j atom coordinates */
 169             jx0              = x[j_coord_offset+DIM*0+XX];
 170             jy0              = x[j_coord_offset+DIM*0+YY];
 171             jz0              = x[j_coord_offset+DIM*0+ZZ];
 172
 173             /* Calculate displacement vector */
 174             dx00             = ix0 - jx0;
 175             dy00             = iy0 - jy0;
 176             dz00             = iz0 - jz0;
 177             dx10             = ix1 - jx0;
 178             dy10             = iy1 - jy0;
 179             dz10             = iz1 - jz0;
 180             dx20             = ix2 - jx0;
 181             dy20             = iy2 - jy0;
 182             dz20             = iz2 - jz0;
 183
 184             /* Calculate squared distance and things based on it */
 185             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 186             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 187             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 188
 189             rinv00           = gmx_invsqrt(rsq00);
 190             rinv10           = gmx_invsqrt(rsq10);
 191             rinv20           = gmx_invsqrt(rsq20);
 192
 193             rinvsq00         = rinv00*rinv00;
 194             rinvsq10         = rinv10*rinv10;
 195             rinvsq20         = rinv20*rinv20;
 196
 197             /* Load parameters for j particles */
 198             jq0              = charge[jnr+0];
 199             vdwjidx0         = 2*vdwtype[jnr+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             if (rsq00<rcutoff2)
 206             {
 207
 208             r00              = rsq00*rinv00;
 209
 210             qq00             = iq0*jq0;
 211             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 212             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 213
 214             /* REACTION-FIELD ELECTROSTATICS */
 215             velec            = qq00*(rinv00+krf*rsq00-crf);
 216             felec            = qq00*(rinv00*rinvsq00-krf2);
 217
 218             /* LENNARD-JONES DISPERSION/REPULSION */
 219
 220             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 221             vvdw6            = c6_00*rinvsix;
 222             vvdw12           = c12_00*rinvsix*rinvsix;
 223             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 224             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 225
 226             d                = r00-rswitch;
 227             d                = (d>0.0) ? d : 0.0;
 228             d2               = d*d;
 229             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 230
 231             dsw              = d2*(swF2+d*(swF3+d*swF4));
 232
 233             /* Evaluate switch function */
 234             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 235             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 236             vvdw            *= sw;
 237
 238             /* Update potential sums from outer loop */
 239             velecsum        += velec;
 240             vvdwsum         += vvdw;
 241
 242             fscal            = felec+fvdw;
 243
 244             /* Calculate temporary vectorial force */
 245             tx               = fscal*dx00;
 246             ty               = fscal*dy00;
 247             tz               = fscal*dz00;
 248
 249             /* Update vectorial force */
 250             fix0            += tx;
 251             fiy0            += ty;
 252             fiz0            += tz;
 253             f[j_coord_offset+DIM*0+XX] -= tx;
 254             f[j_coord_offset+DIM*0+YY] -= ty;
 255             f[j_coord_offset+DIM*0+ZZ] -= tz;
 256
 257             }
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             if (rsq10<rcutoff2)
 264             {
 265
 266             qq10             = iq1*jq0;
 267
 268             /* REACTION-FIELD ELECTROSTATICS */
 269             velec            = qq10*(rinv10+krf*rsq10-crf);
 270             felec            = qq10*(rinv10*rinvsq10-krf2);
 271
 272             /* Update potential sums from outer loop */
 273             velecsum        += velec;
 274
 275             fscal            = felec;
 276
 277             /* Calculate temporary vectorial force */
 278             tx               = fscal*dx10;
 279             ty               = fscal*dy10;
 280             tz               = fscal*dz10;
 281
 282             /* Update vectorial force */
 283             fix1            += tx;
 284             fiy1            += ty;
 285             fiz1            += 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
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             if (rsq20<rcutoff2)
 297             {
 298
 299             qq20             = iq2*jq0;
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = qq20*(rinv20+krf*rsq20-crf);
 303             felec            = qq20*(rinv20*rinvsq20-krf2);
 304
 305             /* Update potential sums from outer loop */
 306             velecsum        += velec;
 307
 308             fscal            = felec;
 309
 310             /* Calculate temporary vectorial force */
 311             tx               = fscal*dx20;
 312             ty               = fscal*dy20;
 313             tz               = fscal*dz20;
 314
 315             /* Update vectorial force */
 316             fix2            += tx;
 317             fiy2            += ty;
 318             fiz2            += tz;
 319             f[j_coord_offset+DIM*0+XX] -= tx;
 320             f[j_coord_offset+DIM*0+YY] -= ty;
 321             f[j_coord_offset+DIM*0+ZZ] -= tz;
 322
 323             }
 324
 325             /* Inner loop uses 127 flops */
 326         }
 327         /* End of innermost loop */
 328
 329         tx = ty = tz = 0;
 330         f[i_coord_offset+DIM*0+XX] += fix0;
 331         f[i_coord_offset+DIM*0+YY] += fiy0;
 332         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 333         tx                         += fix0;
 334         ty                         += fiy0;
 335         tz                         += fiz0;
 336         f[i_coord_offset+DIM*1+XX] += fix1;
 337         f[i_coord_offset+DIM*1+YY] += fiy1;
 338         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 339         tx                         += fix1;
 340         ty                         += fiy1;
 341         tz                         += fiz1;
 342         f[i_coord_offset+DIM*2+XX] += fix2;
 343         f[i_coord_offset+DIM*2+YY] += fiy2;
 344         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 345         tx                         += fix2;
 346         ty                         += fiy2;
 347         tz                         += fiz2;
 348         fshift[i_shift_offset+XX]  += tx;
 349         fshift[i_shift_offset+YY]  += ty;
 350         fshift[i_shift_offset+ZZ]  += tz;
 351
 352         ggid                        = gid[iidx];
 353         /* Update potential energies */
 354         kernel_data->energygrp_elec[ggid] += velecsum;
 355         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 356
 357         /* Increment number of inner iterations */
 358         inneriter                  += j_index_end - j_index_start;
 359
 360         /* Outer loop uses 32 flops */
 361     }
 362
 363     /* Increment number of outer iterations */
 364     outeriter        += nri;
 365
 366     /* Update outer/inner flops */
 367
 368     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*127);
 369 }
 370 /*
 371  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_c
 372  * Electrostatics interaction: ReactionField
 373  * VdW interaction:            LennardJones
 374  * Geometry:                   Water3-Particle
 375  * Calculate force/pot:        Force
 376  */
 377 void
 378 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_c
 379                     (t_nblist * gmx_restrict                nlist,
 380                      rvec * gmx_restrict                    xx,
 381                      rvec * gmx_restrict                    ff,
 382                      t_forcerec * gmx_restrict              fr,
 383                      t_mdatoms * gmx_restrict               mdatoms,
 384                      nb_kernel_data_t * gmx_restrict        kernel_data,
 385                      t_nrnb * gmx_restrict                  nrnb)
 386 {
 387     int              i_shift_offset,i_coord_offset,j_coord_offset;
 388     int              j_index_start,j_index_end;
 389     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 390     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 391     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 392     real             *shiftvec,*fshift,*x,*f;
 393     int              vdwioffset0;
 394     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 395     int              vdwioffset1;
 396     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 397     int              vdwioffset2;
 398     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 399     int              vdwjidx0;
 400     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 401     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 402     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 403     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 404     real             velec,felec,velecsum,facel,crf,krf,krf2;
 405     real             *charge;
 406     int              nvdwtype;
 407     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 408     int              *vdwtype;
 409     real             *vdwparam;
 410     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 411
 412     x                = xx[0];
 413     f                = ff[0];
 414
 415     nri              = nlist->nri;
 416     iinr             = nlist->iinr;
 417     jindex           = nlist->jindex;
 418     jjnr             = nlist->jjnr;
 419     shiftidx         = nlist->shift;
 420     gid              = nlist->gid;
 421     shiftvec         = fr->shift_vec[0];
 422     fshift           = fr->fshift[0];
 423     facel            = fr->epsfac;
 424     charge           = mdatoms->chargeA;
 425     krf              = fr->ic->k_rf;
 426     krf2             = krf*2.0;
 427     crf              = fr->ic->c_rf;
 428     nvdwtype         = fr->ntype;
 429     vdwparam         = fr->nbfp;
 430     vdwtype          = mdatoms->typeA;
 431
 432     /* Setup water-specific parameters */
 433     inr              = nlist->iinr[0];
 434     iq0              = facel*charge[inr+0];
 435     iq1              = facel*charge[inr+1];
 436     iq2              = facel*charge[inr+2];
 437     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 438
 439     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 440     rcutoff          = fr->rcoulomb;
 441     rcutoff2         = rcutoff*rcutoff;
 442
 443     rswitch          = fr->rvdw_switch;
 444     /* Setup switch parameters */
 445     d                = rcutoff-rswitch;
 446     swV3             = -10.0/(d*d*d);
 447     swV4             =  15.0/(d*d*d*d);
 448     swV5             =  -6.0/(d*d*d*d*d);
 449     swF2             = -30.0/(d*d*d);
 450     swF3             =  60.0/(d*d*d*d);
 451     swF4             = -30.0/(d*d*d*d*d);
 452
 453     outeriter        = 0;
 454     inneriter        = 0;
 455
 456     /* Start outer loop over neighborlists */
 457     for(iidx=0; iidx<nri; iidx++)
 458     {
 459         /* Load shift vector for this list */
 460         i_shift_offset   = DIM*shiftidx[iidx];
 461         shX              = shiftvec[i_shift_offset+XX];
 462         shY              = shiftvec[i_shift_offset+YY];
 463         shZ              = shiftvec[i_shift_offset+ZZ];
 464
 465         /* Load limits for loop over neighbors */
 466         j_index_start    = jindex[iidx];
 467         j_index_end      = jindex[iidx+1];
 468
 469         /* Get outer coordinate index */
 470         inr              = iinr[iidx];
 471         i_coord_offset   = DIM*inr;
 472
 473         /* Load i particle coords and add shift vector */
 474         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 475         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 476         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 477         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 478         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 479         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 480         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 481         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 482         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 483
 484         fix0             = 0.0;
 485         fiy0             = 0.0;
 486         fiz0             = 0.0;
 487         fix1             = 0.0;
 488         fiy1             = 0.0;
 489         fiz1             = 0.0;
 490         fix2             = 0.0;
 491         fiy2             = 0.0;
 492         fiz2             = 0.0;
 493
 494         /* Start inner kernel loop */
 495         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 496         {
 497             /* Get j neighbor index, and coordinate index */
 498             jnr              = jjnr[jidx];
 499             j_coord_offset   = DIM*jnr;
 500
 501             /* load j atom coordinates */
 502             jx0              = x[j_coord_offset+DIM*0+XX];
 503             jy0              = x[j_coord_offset+DIM*0+YY];
 504             jz0              = x[j_coord_offset+DIM*0+ZZ];
 505
 506             /* Calculate displacement vector */
 507             dx00             = ix0 - jx0;
 508             dy00             = iy0 - jy0;
 509             dz00             = iz0 - jz0;
 510             dx10             = ix1 - jx0;
 511             dy10             = iy1 - jy0;
 512             dz10             = iz1 - jz0;
 513             dx20             = ix2 - jx0;
 514             dy20             = iy2 - jy0;
 515             dz20             = iz2 - jz0;
 516
 517             /* Calculate squared distance and things based on it */
 518             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 519             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 520             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 521
 522             rinv00           = gmx_invsqrt(rsq00);
 523             rinv10           = gmx_invsqrt(rsq10);
 524             rinv20           = gmx_invsqrt(rsq20);
 525
 526             rinvsq00         = rinv00*rinv00;
 527             rinvsq10         = rinv10*rinv10;
 528             rinvsq20         = rinv20*rinv20;
 529
 530             /* Load parameters for j particles */
 531             jq0              = charge[jnr+0];
 532             vdwjidx0         = 2*vdwtype[jnr+0];
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             if (rsq00<rcutoff2)
 539             {
 540
 541             r00              = rsq00*rinv00;
 542
 543             qq00             = iq0*jq0;
 544             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 545             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 546
 547             /* REACTION-FIELD ELECTROSTATICS */
 548             felec            = qq00*(rinv00*rinvsq00-krf2);
 549
 550             /* LENNARD-JONES DISPERSION/REPULSION */
 551
 552             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 553             vvdw6            = c6_00*rinvsix;
 554             vvdw12           = c12_00*rinvsix*rinvsix;
 555             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 556             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 557
 558             d                = r00-rswitch;
 559             d                = (d>0.0) ? d : 0.0;
 560             d2               = d*d;
 561             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 562
 563             dsw              = d2*(swF2+d*(swF3+d*swF4));
 564
 565             /* Evaluate switch function */
 566             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 567             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 568
 569             fscal            = felec+fvdw;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = fscal*dx00;
 573             ty               = fscal*dy00;
 574             tz               = fscal*dz00;
 575
 576             /* Update vectorial force */
 577             fix0            += tx;
 578             fiy0            += ty;
 579             fiz0            += tz;
 580             f[j_coord_offset+DIM*0+XX] -= tx;
 581             f[j_coord_offset+DIM*0+YY] -= ty;
 582             f[j_coord_offset+DIM*0+ZZ] -= tz;
 583
 584             }
 585
 586             /**************************
 587              * CALCULATE INTERACTIONS *
 588              **************************/
 589
 590             if (rsq10<rcutoff2)
 591             {
 592
 593             qq10             = iq1*jq0;
 594
 595             /* REACTION-FIELD ELECTROSTATICS */
 596             felec            = qq10*(rinv10*rinvsq10-krf2);
 597
 598             fscal            = felec;
 599
 600             /* Calculate temporary vectorial force */
 601             tx               = fscal*dx10;
 602             ty               = fscal*dy10;
 603             tz               = fscal*dz10;
 604
 605             /* Update vectorial force */
 606             fix1            += tx;
 607             fiy1            += ty;
 608             fiz1            += tz;
 609             f[j_coord_offset+DIM*0+XX] -= tx;
 610             f[j_coord_offset+DIM*0+YY] -= ty;
 611             f[j_coord_offset+DIM*0+ZZ] -= tz;
 612
 613             }
 614
 615             /**************************
 616              * CALCULATE INTERACTIONS *
 617              **************************/
 618
 619             if (rsq20<rcutoff2)
 620             {
 621
 622             qq20             = iq2*jq0;
 623
 624             /* REACTION-FIELD ELECTROSTATICS */
 625             felec            = qq20*(rinv20*rinvsq20-krf2);
 626
 627             fscal            = felec;
 628
 629             /* Calculate temporary vectorial force */
 630             tx               = fscal*dx20;
 631             ty               = fscal*dy20;
 632             tz               = fscal*dz20;
 633
 634             /* Update vectorial force */
 635             fix2            += tx;
 636             fiy2            += ty;
 637             fiz2            += tz;
 638             f[j_coord_offset+DIM*0+XX] -= tx;
 639             f[j_coord_offset+DIM*0+YY] -= ty;
 640             f[j_coord_offset+DIM*0+ZZ] -= tz;
 641
 642             }
 643
 644             /* Inner loop uses 110 flops */
 645         }
 646         /* End of innermost loop */
 647
 648         tx = ty = tz = 0;
 649         f[i_coord_offset+DIM*0+XX] += fix0;
 650         f[i_coord_offset+DIM*0+YY] += fiy0;
 651         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 652         tx                         += fix0;
 653         ty                         += fiy0;
 654         tz                         += fiz0;
 655         f[i_coord_offset+DIM*1+XX] += fix1;
 656         f[i_coord_offset+DIM*1+YY] += fiy1;
 657         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 658         tx                         += fix1;
 659         ty                         += fiy1;
 660         tz                         += fiz1;
 661         f[i_coord_offset+DIM*2+XX] += fix2;
 662         f[i_coord_offset+DIM*2+YY] += fiy2;
 663         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 664         tx                         += fix2;
 665         ty                         += fiy2;
 666         tz                         += fiz2;
 667         fshift[i_shift_offset+XX]  += tx;
 668         fshift[i_shift_offset+YY]  += ty;
 669         fshift[i_shift_offset+ZZ]  += tz;
 670
 671         /* Increment number of inner iterations */
 672         inneriter                  += j_index_end - j_index_start;
 673
 674         /* Outer loop uses 30 flops */
 675     }
 676
 677     /* Increment number of outer iterations */
 678     outeriter        += nri;
 679
 680     /* Update outer/inner flops */
 681
 682     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*110);
 683 }