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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  88
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = fr->epsfac;
 101     charge           = mdatoms->chargeA;
 102     krf              = fr->ic->k_rf;
 103     krf2             = krf*2.0;
 104     crf              = fr->ic->c_rf;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq0              = facel*charge[inr+0];
 112     iq1              = facel*charge[inr+1];
 113     iq2              = facel*charge[inr+2];
 114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 117     rcutoff          = fr->rcoulomb;
 118     rcutoff2         = rcutoff*rcutoff;
 119
 120     rswitch          = fr->rvdw_switch;
 121     /* Setup switch parameters */
 122     d                = rcutoff-rswitch;
 123     swV3             = -10.0/(d*d*d);
 124     swV4             =  15.0/(d*d*d*d);
 125     swV5             =  -6.0/(d*d*d*d*d);
 126     swF2             = -30.0/(d*d*d);
 127     swF3             =  60.0/(d*d*d*d);
 128     swF4             = -30.0/(d*d*d*d*d);
 129
 130     outeriter        = 0;
 131     inneriter        = 0;
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138         shX              = shiftvec[i_shift_offset+XX];
 139         shY              = shiftvec[i_shift_offset+YY];
 140         shZ              = shiftvec[i_shift_offset+ZZ];
 141
 142         /* Load limits for loop over neighbors */
 143         j_index_start    = jindex[iidx];
 144         j_index_end      = jindex[iidx+1];
 145
 146         /* Get outer coordinate index */
 147         inr              = iinr[iidx];
 148         i_coord_offset   = DIM*inr;
 149
 150         /* Load i particle coords and add shift vector */
 151         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 152         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 153         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 154         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 155         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 156         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 157         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 158         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 159         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 160
 161         fix0             = 0.0;
 162         fiy0             = 0.0;
 163         fiz0             = 0.0;
 164         fix1             = 0.0;
 165         fiy1             = 0.0;
 166         fiz1             = 0.0;
 167         fix2             = 0.0;
 168         fiy2             = 0.0;
 169         fiz2             = 0.0;
 170
 171         /* Reset potential sums */
 172         velecsum         = 0.0;
 173         vvdwsum          = 0.0;
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 177         {
 178             /* Get j neighbor index, and coordinate index */
 179             jnr              = jjnr[jidx];
 180             j_coord_offset   = DIM*jnr;
 181
 182             /* load j atom coordinates */
 183             jx0              = x[j_coord_offset+DIM*0+XX];
 184             jy0              = x[j_coord_offset+DIM*0+YY];
 185             jz0              = x[j_coord_offset+DIM*0+ZZ];
 186
 187             /* Calculate displacement vector */
 188             dx00             = ix0 - jx0;
 189             dy00             = iy0 - jy0;
 190             dz00             = iz0 - jz0;
 191             dx10             = ix1 - jx0;
 192             dy10             = iy1 - jy0;
 193             dz10             = iz1 - jz0;
 194             dx20             = ix2 - jx0;
 195             dy20             = iy2 - jy0;
 196             dz20             = iz2 - jz0;
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 200             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 201             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 202
 203             rinv00           = gmx_invsqrt(rsq00);
 204             rinv10           = gmx_invsqrt(rsq10);
 205             rinv20           = gmx_invsqrt(rsq20);
 206
 207             rinvsq00         = rinv00*rinv00;
 208             rinvsq10         = rinv10*rinv10;
 209             rinvsq20         = rinv20*rinv20;
 210
 211             /* Load parameters for j particles */
 212             jq0              = charge[jnr+0];
 213             vdwjidx0         = 2*vdwtype[jnr+0];
 214
 215             /**************************
 216              * CALCULATE INTERACTIONS *
 217              **************************/
 218
 219             if (rsq00<rcutoff2)
 220             {
 221
 222             r00              = rsq00*rinv00;
 223
 224             qq00             = iq0*jq0;
 225             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 226             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 227
 228             /* REACTION-FIELD ELECTROSTATICS */
 229             velec            = qq00*(rinv00+krf*rsq00-crf);
 230             felec            = qq00*(rinv00*rinvsq00-krf2);
 231
 232             /* LENNARD-JONES DISPERSION/REPULSION */
 233
 234             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 235             vvdw6            = c6_00*rinvsix;
 236             vvdw12           = c12_00*rinvsix*rinvsix;
 237             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 238             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 239
 240             d                = r00-rswitch;
 241             d                = (d>0.0) ? d : 0.0;
 242             d2               = d*d;
 243             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 244
 245             dsw              = d2*(swF2+d*(swF3+d*swF4));
 246
 247             /* Evaluate switch function */
 248             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 249             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 250             vvdw            *= sw;
 251
 252             /* Update potential sums from outer loop */
 253             velecsum        += velec;
 254             vvdwsum         += vvdw;
 255
 256             fscal            = felec+fvdw;
 257
 258             /* Calculate temporary vectorial force */
 259             tx               = fscal*dx00;
 260             ty               = fscal*dy00;
 261             tz               = fscal*dz00;
 262
 263             /* Update vectorial force */
 264             fix0            += tx;
 265             fiy0            += ty;
 266             fiz0            += tz;
 267             f[j_coord_offset+DIM*0+XX] -= tx;
 268             f[j_coord_offset+DIM*0+YY] -= ty;
 269             f[j_coord_offset+DIM*0+ZZ] -= tz;
 270
 271             }
 272
 273             /**************************
 274              * CALCULATE INTERACTIONS *
 275              **************************/
 276
 277             if (rsq10<rcutoff2)
 278             {
 279
 280             qq10             = iq1*jq0;
 281
 282             /* REACTION-FIELD ELECTROSTATICS */
 283             velec            = qq10*(rinv10+krf*rsq10-crf);
 284             felec            = qq10*(rinv10*rinvsq10-krf2);
 285
 286             /* Update potential sums from outer loop */
 287             velecsum        += velec;
 288
 289             fscal            = felec;
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = fscal*dx10;
 293             ty               = fscal*dy10;
 294             tz               = fscal*dz10;
 295
 296             /* Update vectorial force */
 297             fix1            += tx;
 298             fiy1            += ty;
 299             fiz1            += tz;
 300             f[j_coord_offset+DIM*0+XX] -= tx;
 301             f[j_coord_offset+DIM*0+YY] -= ty;
 302             f[j_coord_offset+DIM*0+ZZ] -= tz;
 303
 304             }
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             if (rsq20<rcutoff2)
 311             {
 312
 313             qq20             = iq2*jq0;
 314
 315             /* REACTION-FIELD ELECTROSTATICS */
 316             velec            = qq20*(rinv20+krf*rsq20-crf);
 317             felec            = qq20*(rinv20*rinvsq20-krf2);
 318
 319             /* Update potential sums from outer loop */
 320             velecsum        += velec;
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = fscal*dx20;
 326             ty               = fscal*dy20;
 327             tz               = fscal*dz20;
 328
 329             /* Update vectorial force */
 330             fix2            += tx;
 331             fiy2            += ty;
 332             fiz2            += tz;
 333             f[j_coord_offset+DIM*0+XX] -= tx;
 334             f[j_coord_offset+DIM*0+YY] -= ty;
 335             f[j_coord_offset+DIM*0+ZZ] -= tz;
 336
 337             }
 338
 339             /* Inner loop uses 127 flops */
 340         }
 341         /* End of innermost loop */
 342
 343         tx = ty = tz = 0;
 344         f[i_coord_offset+DIM*0+XX] += fix0;
 345         f[i_coord_offset+DIM*0+YY] += fiy0;
 346         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 347         tx                         += fix0;
 348         ty                         += fiy0;
 349         tz                         += fiz0;
 350         f[i_coord_offset+DIM*1+XX] += fix1;
 351         f[i_coord_offset+DIM*1+YY] += fiy1;
 352         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 353         tx                         += fix1;
 354         ty                         += fiy1;
 355         tz                         += fiz1;
 356         f[i_coord_offset+DIM*2+XX] += fix2;
 357         f[i_coord_offset+DIM*2+YY] += fiy2;
 358         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 359         tx                         += fix2;
 360         ty                         += fiy2;
 361         tz                         += fiz2;
 362         fshift[i_shift_offset+XX]  += tx;
 363         fshift[i_shift_offset+YY]  += ty;
 364         fshift[i_shift_offset+ZZ]  += tz;
 365
 366         ggid                        = gid[iidx];
 367         /* Update potential energies */
 368         kernel_data->energygrp_elec[ggid] += velecsum;
 369         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 370
 371         /* Increment number of inner iterations */
 372         inneriter                  += j_index_end - j_index_start;
 373
 374         /* Outer loop uses 32 flops */
 375     }
 376
 377     /* Increment number of outer iterations */
 378     outeriter        += nri;
 379
 380     /* Update outer/inner flops */
 381
 382     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*127);
 383 }
 384 /*
 385  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_c
 386  * Electrostatics interaction: ReactionField
 387  * VdW interaction:            LennardJones
 388  * Geometry:                   Water3-Particle
 389  * Calculate force/pot:        Force
 390  */
 391 void
 392 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_c
 393                     (t_nblist                    * gmx_restrict       nlist,
 394                      rvec                        * gmx_restrict          xx,
 395                      rvec                        * gmx_restrict          ff,
 396                      t_forcerec                  * gmx_restrict          fr,
 397                      t_mdatoms                   * gmx_restrict     mdatoms,
 398                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 399                      t_nrnb                      * gmx_restrict        nrnb)
 400 {
 401     int              i_shift_offset,i_coord_offset,j_coord_offset;
 402     int              j_index_start,j_index_end;
 403     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 404     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 405     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 406     real             *shiftvec,*fshift,*x,*f;
 407     int              vdwioffset0;
 408     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 409     int              vdwioffset1;
 410     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 411     int              vdwioffset2;
 412     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 413     int              vdwjidx0;
 414     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 415     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 416     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 417     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 418     real             velec,felec,velecsum,facel,crf,krf,krf2;
 419     real             *charge;
 420     int              nvdwtype;
 421     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 422     int              *vdwtype;
 423     real             *vdwparam;
 424     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 425
 426     x                = xx[0];
 427     f                = ff[0];
 428
 429     nri              = nlist->nri;
 430     iinr             = nlist->iinr;
 431     jindex           = nlist->jindex;
 432     jjnr             = nlist->jjnr;
 433     shiftidx         = nlist->shift;
 434     gid              = nlist->gid;
 435     shiftvec         = fr->shift_vec[0];
 436     fshift           = fr->fshift[0];
 437     facel            = fr->epsfac;
 438     charge           = mdatoms->chargeA;
 439     krf              = fr->ic->k_rf;
 440     krf2             = krf*2.0;
 441     crf              = fr->ic->c_rf;
 442     nvdwtype         = fr->ntype;
 443     vdwparam         = fr->nbfp;
 444     vdwtype          = mdatoms->typeA;
 445
 446     /* Setup water-specific parameters */
 447     inr              = nlist->iinr[0];
 448     iq0              = facel*charge[inr+0];
 449     iq1              = facel*charge[inr+1];
 450     iq2              = facel*charge[inr+2];
 451     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 452
 453     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 454     rcutoff          = fr->rcoulomb;
 455     rcutoff2         = rcutoff*rcutoff;
 456
 457     rswitch          = fr->rvdw_switch;
 458     /* Setup switch parameters */
 459     d                = rcutoff-rswitch;
 460     swV3             = -10.0/(d*d*d);
 461     swV4             =  15.0/(d*d*d*d);
 462     swV5             =  -6.0/(d*d*d*d*d);
 463     swF2             = -30.0/(d*d*d);
 464     swF3             =  60.0/(d*d*d*d);
 465     swF4             = -30.0/(d*d*d*d*d);
 466
 467     outeriter        = 0;
 468     inneriter        = 0;
 469
 470     /* Start outer loop over neighborlists */
 471     for(iidx=0; iidx<nri; iidx++)
 472     {
 473         /* Load shift vector for this list */
 474         i_shift_offset   = DIM*shiftidx[iidx];
 475         shX              = shiftvec[i_shift_offset+XX];
 476         shY              = shiftvec[i_shift_offset+YY];
 477         shZ              = shiftvec[i_shift_offset+ZZ];
 478
 479         /* Load limits for loop over neighbors */
 480         j_index_start    = jindex[iidx];
 481         j_index_end      = jindex[iidx+1];
 482
 483         /* Get outer coordinate index */
 484         inr              = iinr[iidx];
 485         i_coord_offset   = DIM*inr;
 486
 487         /* Load i particle coords and add shift vector */
 488         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 489         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 490         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 491         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 492         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 493         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 494         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 495         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 496         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 497
 498         fix0             = 0.0;
 499         fiy0             = 0.0;
 500         fiz0             = 0.0;
 501         fix1             = 0.0;
 502         fiy1             = 0.0;
 503         fiz1             = 0.0;
 504         fix2             = 0.0;
 505         fiy2             = 0.0;
 506         fiz2             = 0.0;
 507
 508         /* Start inner kernel loop */
 509         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 510         {
 511             /* Get j neighbor index, and coordinate index */
 512             jnr              = jjnr[jidx];
 513             j_coord_offset   = DIM*jnr;
 514
 515             /* load j atom coordinates */
 516             jx0              = x[j_coord_offset+DIM*0+XX];
 517             jy0              = x[j_coord_offset+DIM*0+YY];
 518             jz0              = x[j_coord_offset+DIM*0+ZZ];
 519
 520             /* Calculate displacement vector */
 521             dx00             = ix0 - jx0;
 522             dy00             = iy0 - jy0;
 523             dz00             = iz0 - jz0;
 524             dx10             = ix1 - jx0;
 525             dy10             = iy1 - jy0;
 526             dz10             = iz1 - jz0;
 527             dx20             = ix2 - jx0;
 528             dy20             = iy2 - jy0;
 529             dz20             = iz2 - jz0;
 530
 531             /* Calculate squared distance and things based on it */
 532             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 533             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 534             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 535
 536             rinv00           = gmx_invsqrt(rsq00);
 537             rinv10           = gmx_invsqrt(rsq10);
 538             rinv20           = gmx_invsqrt(rsq20);
 539
 540             rinvsq00         = rinv00*rinv00;
 541             rinvsq10         = rinv10*rinv10;
 542             rinvsq20         = rinv20*rinv20;
 543
 544             /* Load parameters for j particles */
 545             jq0              = charge[jnr+0];
 546             vdwjidx0         = 2*vdwtype[jnr+0];
 547
 548             /**************************
 549              * CALCULATE INTERACTIONS *
 550              **************************/
 551
 552             if (rsq00<rcutoff2)
 553             {
 554
 555             r00              = rsq00*rinv00;
 556
 557             qq00             = iq0*jq0;
 558             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 559             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 560
 561             /* REACTION-FIELD ELECTROSTATICS */
 562             felec            = qq00*(rinv00*rinvsq00-krf2);
 563
 564             /* LENNARD-JONES DISPERSION/REPULSION */
 565
 566             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 567             vvdw6            = c6_00*rinvsix;
 568             vvdw12           = c12_00*rinvsix*rinvsix;
 569             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 570             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 571
 572             d                = r00-rswitch;
 573             d                = (d>0.0) ? d : 0.0;
 574             d2               = d*d;
 575             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 576
 577             dsw              = d2*(swF2+d*(swF3+d*swF4));
 578
 579             /* Evaluate switch function */
 580             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 581             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 582
 583             fscal            = felec+fvdw;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = fscal*dx00;
 587             ty               = fscal*dy00;
 588             tz               = fscal*dz00;
 589
 590             /* Update vectorial force */
 591             fix0            += tx;
 592             fiy0            += ty;
 593             fiz0            += tz;
 594             f[j_coord_offset+DIM*0+XX] -= tx;
 595             f[j_coord_offset+DIM*0+YY] -= ty;
 596             f[j_coord_offset+DIM*0+ZZ] -= tz;
 597
 598             }
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             if (rsq10<rcutoff2)
 605             {
 606
 607             qq10             = iq1*jq0;
 608
 609             /* REACTION-FIELD ELECTROSTATICS */
 610             felec            = qq10*(rinv10*rinvsq10-krf2);
 611
 612             fscal            = felec;
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = fscal*dx10;
 616             ty               = fscal*dy10;
 617             tz               = fscal*dz10;
 618
 619             /* Update vectorial force */
 620             fix1            += tx;
 621             fiy1            += ty;
 622             fiz1            += tz;
 623             f[j_coord_offset+DIM*0+XX] -= tx;
 624             f[j_coord_offset+DIM*0+YY] -= ty;
 625             f[j_coord_offset+DIM*0+ZZ] -= tz;
 626
 627             }
 628
 629             /**************************
 630              * CALCULATE INTERACTIONS *
 631              **************************/
 632
 633             if (rsq20<rcutoff2)
 634             {
 635
 636             qq20             = iq2*jq0;
 637
 638             /* REACTION-FIELD ELECTROSTATICS */
 639             felec            = qq20*(rinv20*rinvsq20-krf2);
 640
 641             fscal            = felec;
 642
 643             /* Calculate temporary vectorial force */
 644             tx               = fscal*dx20;
 645             ty               = fscal*dy20;
 646             tz               = fscal*dz20;
 647
 648             /* Update vectorial force */
 649             fix2            += tx;
 650             fiy2            += ty;
 651             fiz2            += tz;
 652             f[j_coord_offset+DIM*0+XX] -= tx;
 653             f[j_coord_offset+DIM*0+YY] -= ty;
 654             f[j_coord_offset+DIM*0+ZZ] -= tz;
 655
 656             }
 657
 658             /* Inner loop uses 110 flops */
 659         }
 660         /* End of innermost loop */
 661
 662         tx = ty = tz = 0;
 663         f[i_coord_offset+DIM*0+XX] += fix0;
 664         f[i_coord_offset+DIM*0+YY] += fiy0;
 665         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 666         tx                         += fix0;
 667         ty                         += fiy0;
 668         tz                         += fiz0;
 669         f[i_coord_offset+DIM*1+XX] += fix1;
 670         f[i_coord_offset+DIM*1+YY] += fiy1;
 671         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 672         tx                         += fix1;
 673         ty                         += fiy1;
 674         tz                         += fiz1;
 675         f[i_coord_offset+DIM*2+XX] += fix2;
 676         f[i_coord_offset+DIM*2+YY] += fiy2;
 677         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 678         tx                         += fix2;
 679         ty                         += fiy2;
 680         tz                         += fiz2;
 681         fshift[i_shift_offset+XX]  += tx;
 682         fshift[i_shift_offset+YY]  += ty;
 683         fshift[i_shift_offset+ZZ]  += tz;
 684
 685         /* Increment number of inner iterations */
 686         inneriter                  += j_index_end - j_index_start;
 687
 688         /* Outer loop uses 30 flops */
 689     }
 690
 691     /* Increment number of outer iterations */
 692     outeriter        += nri;
 693
 694     /* Update outer/inner flops */
 695
 696     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*110);
 697 }