src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  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     krf              = fr->ic->k_rf;
 105     krf2             = krf*2.0;
 106     crf              = fr->ic->c_rf;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     /* Setup water-specific parameters */
 112     inr              = nlist->iinr[0];
 113     iq0              = facel*charge[inr+0];
 114     iq1              = facel*charge[inr+1];
 115     iq2              = facel*charge[inr+2];
 116     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 117
 118     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 119     rcutoff          = fr->rcoulomb;
 120     rcutoff2         = rcutoff*rcutoff;
 121
 122     rswitch          = fr->rvdw_switch;
 123     /* Setup switch parameters */
 124     d                = rcutoff-rswitch;
 125     swV3             = -10.0/(d*d*d);
 126     swV4             =  15.0/(d*d*d*d);
 127     swV5             =  -6.0/(d*d*d*d*d);
 128     swF2             = -30.0/(d*d*d);
 129     swF3             =  60.0/(d*d*d*d);
 130     swF4             = -30.0/(d*d*d*d*d);
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     /* Start outer loop over neighborlists */
 136     for(iidx=0; iidx<nri; iidx++)
 137     {
 138         /* Load shift vector for this list */
 139         i_shift_offset   = DIM*shiftidx[iidx];
 140         shX              = shiftvec[i_shift_offset+XX];
 141         shY              = shiftvec[i_shift_offset+YY];
 142         shZ              = shiftvec[i_shift_offset+ZZ];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 154         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 155         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 156         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 157         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 158         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 159         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 160         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 161         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 162
 163         fix0             = 0.0;
 164         fiy0             = 0.0;
 165         fiz0             = 0.0;
 166         fix1             = 0.0;
 167         fiy1             = 0.0;
 168         fiz1             = 0.0;
 169         fix2             = 0.0;
 170         fiy2             = 0.0;
 171         fiz2             = 0.0;
 172
 173         /* Reset potential sums */
 174         velecsum         = 0.0;
 175         vvdwsum          = 0.0;
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 179         {
 180             /* Get j neighbor index, and coordinate index */
 181             jnr              = jjnr[jidx];
 182             j_coord_offset   = DIM*jnr;
 183
 184             /* load j atom coordinates */
 185             jx0              = x[j_coord_offset+DIM*0+XX];
 186             jy0              = x[j_coord_offset+DIM*0+YY];
 187             jz0              = x[j_coord_offset+DIM*0+ZZ];
 188
 189             /* Calculate displacement vector */
 190             dx00             = ix0 - jx0;
 191             dy00             = iy0 - jy0;
 192             dz00             = iz0 - jz0;
 193             dx10             = ix1 - jx0;
 194             dy10             = iy1 - jy0;
 195             dz10             = iz1 - jz0;
 196             dx20             = ix2 - jx0;
 197             dy20             = iy2 - jy0;
 198             dz20             = iz2 - jz0;
 199
 200             /* Calculate squared distance and things based on it */
 201             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 202             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 203             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 204
 205             rinv00           = gmx_invsqrt(rsq00);
 206             rinv10           = gmx_invsqrt(rsq10);
 207             rinv20           = gmx_invsqrt(rsq20);
 208
 209             rinvsq00         = rinv00*rinv00;
 210             rinvsq10         = rinv10*rinv10;
 211             rinvsq20         = rinv20*rinv20;
 212
 213             /* Load parameters for j particles */
 214             jq0              = charge[jnr+0];
 215             vdwjidx0         = 2*vdwtype[jnr+0];
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             if (rsq00<rcutoff2)
 222             {
 223
 224             r00              = rsq00*rinv00;
 225
 226             qq00             = iq0*jq0;
 227             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 228             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 229
 230             /* REACTION-FIELD ELECTROSTATICS */
 231             velec            = qq00*(rinv00+krf*rsq00-crf);
 232             felec            = qq00*(rinv00*rinvsq00-krf2);
 233
 234             /* LENNARD-JONES DISPERSION/REPULSION */
 235
 236             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 237             vvdw6            = c6_00*rinvsix;
 238             vvdw12           = c12_00*rinvsix*rinvsix;
 239             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 240             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 241
 242             d                = r00-rswitch;
 243             d                = (d>0.0) ? d : 0.0;
 244             d2               = d*d;
 245             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 246
 247             dsw              = d2*(swF2+d*(swF3+d*swF4));
 248
 249             /* Evaluate switch function */
 250             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 251             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 252             vvdw            *= sw;
 253
 254             /* Update potential sums from outer loop */
 255             velecsum        += velec;
 256             vvdwsum         += vvdw;
 257
 258             fscal            = felec+fvdw;
 259
 260             /* Calculate temporary vectorial force */
 261             tx               = fscal*dx00;
 262             ty               = fscal*dy00;
 263             tz               = fscal*dz00;
 264
 265             /* Update vectorial force */
 266             fix0            += tx;
 267             fiy0            += ty;
 268             fiz0            += tz;
 269             f[j_coord_offset+DIM*0+XX] -= tx;
 270             f[j_coord_offset+DIM*0+YY] -= ty;
 271             f[j_coord_offset+DIM*0+ZZ] -= tz;
 272
 273             }
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             if (rsq10<rcutoff2)
 280             {
 281
 282             qq10             = iq1*jq0;
 283
 284             /* REACTION-FIELD ELECTROSTATICS */
 285             velec            = qq10*(rinv10+krf*rsq10-crf);
 286             felec            = qq10*(rinv10*rinvsq10-krf2);
 287
 288             /* Update potential sums from outer loop */
 289             velecsum        += velec;
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = fscal*dx10;
 295             ty               = fscal*dy10;
 296             tz               = fscal*dz10;
 297
 298             /* Update vectorial force */
 299             fix1            += tx;
 300             fiy1            += ty;
 301             fiz1            += tz;
 302             f[j_coord_offset+DIM*0+XX] -= tx;
 303             f[j_coord_offset+DIM*0+YY] -= ty;
 304             f[j_coord_offset+DIM*0+ZZ] -= tz;
 305
 306             }
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             if (rsq20<rcutoff2)
 313             {
 314
 315             qq20             = iq2*jq0;
 316
 317             /* REACTION-FIELD ELECTROSTATICS */
 318             velec            = qq20*(rinv20+krf*rsq20-crf);
 319             felec            = qq20*(rinv20*rinvsq20-krf2);
 320
 321             /* Update potential sums from outer loop */
 322             velecsum        += velec;
 323
 324             fscal            = felec;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = fscal*dx20;
 328             ty               = fscal*dy20;
 329             tz               = fscal*dz20;
 330
 331             /* Update vectorial force */
 332             fix2            += tx;
 333             fiy2            += ty;
 334             fiz2            += tz;
 335             f[j_coord_offset+DIM*0+XX] -= tx;
 336             f[j_coord_offset+DIM*0+YY] -= ty;
 337             f[j_coord_offset+DIM*0+ZZ] -= tz;
 338
 339             }
 340
 341             /* Inner loop uses 127 flops */
 342         }
 343         /* End of innermost loop */
 344
 345         tx = ty = tz = 0;
 346         f[i_coord_offset+DIM*0+XX] += fix0;
 347         f[i_coord_offset+DIM*0+YY] += fiy0;
 348         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 349         tx                         += fix0;
 350         ty                         += fiy0;
 351         tz                         += fiz0;
 352         f[i_coord_offset+DIM*1+XX] += fix1;
 353         f[i_coord_offset+DIM*1+YY] += fiy1;
 354         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 355         tx                         += fix1;
 356         ty                         += fiy1;
 357         tz                         += fiz1;
 358         f[i_coord_offset+DIM*2+XX] += fix2;
 359         f[i_coord_offset+DIM*2+YY] += fiy2;
 360         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 361         tx                         += fix2;
 362         ty                         += fiy2;
 363         tz                         += fiz2;
 364         fshift[i_shift_offset+XX]  += tx;
 365         fshift[i_shift_offset+YY]  += ty;
 366         fshift[i_shift_offset+ZZ]  += tz;
 367
 368         ggid                        = gid[iidx];
 369         /* Update potential energies */
 370         kernel_data->energygrp_elec[ggid] += velecsum;
 371         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 372
 373         /* Increment number of inner iterations */
 374         inneriter                  += j_index_end - j_index_start;
 375
 376         /* Outer loop uses 32 flops */
 377     }
 378
 379     /* Increment number of outer iterations */
 380     outeriter        += nri;
 381
 382     /* Update outer/inner flops */
 383
 384     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*127);
 385 }
 386 /*
 387  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_c
 388  * Electrostatics interaction: ReactionField
 389  * VdW interaction:            LennardJones
 390  * Geometry:                   Water3-Particle
 391  * Calculate force/pot:        Force
 392  */
 393 void
 394 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_c
 395                     (t_nblist                    * gmx_restrict       nlist,
 396                      rvec                        * gmx_restrict          xx,
 397                      rvec                        * gmx_restrict          ff,
 398                      t_forcerec                  * gmx_restrict          fr,
 399                      t_mdatoms                   * gmx_restrict     mdatoms,
 400                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 401                      t_nrnb                      * gmx_restrict        nrnb)
 402 {
 403     int              i_shift_offset,i_coord_offset,j_coord_offset;
 404     int              j_index_start,j_index_end;
 405     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 406     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 407     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 408     real             *shiftvec,*fshift,*x,*f;
 409     int              vdwioffset0;
 410     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 411     int              vdwioffset1;
 412     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 413     int              vdwioffset2;
 414     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 415     int              vdwjidx0;
 416     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 417     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 418     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 419     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 420     real             velec,felec,velecsum,facel,crf,krf,krf2;
 421     real             *charge;
 422     int              nvdwtype;
 423     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 424     int              *vdwtype;
 425     real             *vdwparam;
 426     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 427
 428     x                = xx[0];
 429     f                = ff[0];
 430
 431     nri              = nlist->nri;
 432     iinr             = nlist->iinr;
 433     jindex           = nlist->jindex;
 434     jjnr             = nlist->jjnr;
 435     shiftidx         = nlist->shift;
 436     gid              = nlist->gid;
 437     shiftvec         = fr->shift_vec[0];
 438     fshift           = fr->fshift[0];
 439     facel            = fr->epsfac;
 440     charge           = mdatoms->chargeA;
 441     krf              = fr->ic->k_rf;
 442     krf2             = krf*2.0;
 443     crf              = fr->ic->c_rf;
 444     nvdwtype         = fr->ntype;
 445     vdwparam         = fr->nbfp;
 446     vdwtype          = mdatoms->typeA;
 447
 448     /* Setup water-specific parameters */
 449     inr              = nlist->iinr[0];
 450     iq0              = facel*charge[inr+0];
 451     iq1              = facel*charge[inr+1];
 452     iq2              = facel*charge[inr+2];
 453     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 454
 455     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 456     rcutoff          = fr->rcoulomb;
 457     rcutoff2         = rcutoff*rcutoff;
 458
 459     rswitch          = fr->rvdw_switch;
 460     /* Setup switch parameters */
 461     d                = rcutoff-rswitch;
 462     swV3             = -10.0/(d*d*d);
 463     swV4             =  15.0/(d*d*d*d);
 464     swV5             =  -6.0/(d*d*d*d*d);
 465     swF2             = -30.0/(d*d*d);
 466     swF3             =  60.0/(d*d*d*d);
 467     swF4             = -30.0/(d*d*d*d*d);
 468
 469     outeriter        = 0;
 470     inneriter        = 0;
 471
 472     /* Start outer loop over neighborlists */
 473     for(iidx=0; iidx<nri; iidx++)
 474     {
 475         /* Load shift vector for this list */
 476         i_shift_offset   = DIM*shiftidx[iidx];
 477         shX              = shiftvec[i_shift_offset+XX];
 478         shY              = shiftvec[i_shift_offset+YY];
 479         shZ              = shiftvec[i_shift_offset+ZZ];
 480
 481         /* Load limits for loop over neighbors */
 482         j_index_start    = jindex[iidx];
 483         j_index_end      = jindex[iidx+1];
 484
 485         /* Get outer coordinate index */
 486         inr              = iinr[iidx];
 487         i_coord_offset   = DIM*inr;
 488
 489         /* Load i particle coords and add shift vector */
 490         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 491         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 492         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 493         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 494         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 495         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 496         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 497         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 498         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 499
 500         fix0             = 0.0;
 501         fiy0             = 0.0;
 502         fiz0             = 0.0;
 503         fix1             = 0.0;
 504         fiy1             = 0.0;
 505         fiz1             = 0.0;
 506         fix2             = 0.0;
 507         fiy2             = 0.0;
 508         fiz2             = 0.0;
 509
 510         /* Start inner kernel loop */
 511         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 512         {
 513             /* Get j neighbor index, and coordinate index */
 514             jnr              = jjnr[jidx];
 515             j_coord_offset   = DIM*jnr;
 516
 517             /* load j atom coordinates */
 518             jx0              = x[j_coord_offset+DIM*0+XX];
 519             jy0              = x[j_coord_offset+DIM*0+YY];
 520             jz0              = x[j_coord_offset+DIM*0+ZZ];
 521
 522             /* Calculate displacement vector */
 523             dx00             = ix0 - jx0;
 524             dy00             = iy0 - jy0;
 525             dz00             = iz0 - jz0;
 526             dx10             = ix1 - jx0;
 527             dy10             = iy1 - jy0;
 528             dz10             = iz1 - jz0;
 529             dx20             = ix2 - jx0;
 530             dy20             = iy2 - jy0;
 531             dz20             = iz2 - jz0;
 532
 533             /* Calculate squared distance and things based on it */
 534             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 535             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 536             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 537
 538             rinv00           = gmx_invsqrt(rsq00);
 539             rinv10           = gmx_invsqrt(rsq10);
 540             rinv20           = gmx_invsqrt(rsq20);
 541
 542             rinvsq00         = rinv00*rinv00;
 543             rinvsq10         = rinv10*rinv10;
 544             rinvsq20         = rinv20*rinv20;
 545
 546             /* Load parameters for j particles */
 547             jq0              = charge[jnr+0];
 548             vdwjidx0         = 2*vdwtype[jnr+0];
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             if (rsq00<rcutoff2)
 555             {
 556
 557             r00              = rsq00*rinv00;
 558
 559             qq00             = iq0*jq0;
 560             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 561             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 562
 563             /* REACTION-FIELD ELECTROSTATICS */
 564             felec            = qq00*(rinv00*rinvsq00-krf2);
 565
 566             /* LENNARD-JONES DISPERSION/REPULSION */
 567
 568             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 569             vvdw6            = c6_00*rinvsix;
 570             vvdw12           = c12_00*rinvsix*rinvsix;
 571             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 572             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 573
 574             d                = r00-rswitch;
 575             d                = (d>0.0) ? d : 0.0;
 576             d2               = d*d;
 577             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 578
 579             dsw              = d2*(swF2+d*(swF3+d*swF4));
 580
 581             /* Evaluate switch function */
 582             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 583             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 584
 585             fscal            = felec+fvdw;
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = fscal*dx00;
 589             ty               = fscal*dy00;
 590             tz               = fscal*dz00;
 591
 592             /* Update vectorial force */
 593             fix0            += tx;
 594             fiy0            += ty;
 595             fiz0            += tz;
 596             f[j_coord_offset+DIM*0+XX] -= tx;
 597             f[j_coord_offset+DIM*0+YY] -= ty;
 598             f[j_coord_offset+DIM*0+ZZ] -= tz;
 599
 600             }
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             if (rsq10<rcutoff2)
 607             {
 608
 609             qq10             = iq1*jq0;
 610
 611             /* REACTION-FIELD ELECTROSTATICS */
 612             felec            = qq10*(rinv10*rinvsq10-krf2);
 613
 614             fscal            = felec;
 615
 616             /* Calculate temporary vectorial force */
 617             tx               = fscal*dx10;
 618             ty               = fscal*dy10;
 619             tz               = fscal*dz10;
 620
 621             /* Update vectorial force */
 622             fix1            += tx;
 623             fiy1            += ty;
 624             fiz1            += tz;
 625             f[j_coord_offset+DIM*0+XX] -= tx;
 626             f[j_coord_offset+DIM*0+YY] -= ty;
 627             f[j_coord_offset+DIM*0+ZZ] -= tz;
 628
 629             }
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             if (rsq20<rcutoff2)
 636             {
 637
 638             qq20             = iq2*jq0;
 639
 640             /* REACTION-FIELD ELECTROSTATICS */
 641             felec            = qq20*(rinv20*rinvsq20-krf2);
 642
 643             fscal            = felec;
 644
 645             /* Calculate temporary vectorial force */
 646             tx               = fscal*dx20;
 647             ty               = fscal*dy20;
 648             tz               = fscal*dz20;
 649
 650             /* Update vectorial force */
 651             fix2            += tx;
 652             fiy2            += ty;
 653             fiz2            += tz;
 654             f[j_coord_offset+DIM*0+XX] -= tx;
 655             f[j_coord_offset+DIM*0+YY] -= ty;
 656             f[j_coord_offset+DIM*0+ZZ] -= tz;
 657
 658             }
 659
 660             /* Inner loop uses 110 flops */
 661         }
 662         /* End of innermost loop */
 663
 664         tx = ty = tz = 0;
 665         f[i_coord_offset+DIM*0+XX] += fix0;
 666         f[i_coord_offset+DIM*0+YY] += fiy0;
 667         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 668         tx                         += fix0;
 669         ty                         += fiy0;
 670         tz                         += fiz0;
 671         f[i_coord_offset+DIM*1+XX] += fix1;
 672         f[i_coord_offset+DIM*1+YY] += fiy1;
 673         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 674         tx                         += fix1;
 675         ty                         += fiy1;
 676         tz                         += fiz1;
 677         f[i_coord_offset+DIM*2+XX] += fix2;
 678         f[i_coord_offset+DIM*2+YY] += fiy2;
 679         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 680         tx                         += fix2;
 681         ty                         += fiy2;
 682         tz                         += fiz2;
 683         fshift[i_shift_offset+XX]  += tx;
 684         fshift[i_shift_offset+YY]  += ty;
 685         fshift[i_shift_offset+ZZ]  += tz;
 686
 687         /* Increment number of inner iterations */
 688         inneriter                  += j_index_end - j_index_start;
 689
 690         /* Outer loop uses 30 flops */
 691     }
 692
 693     /* Increment number of outer iterations */
 694     outeriter        += nri;
 695
 696     /* Update outer/inner flops */
 697
 698     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*110);
 699 }