src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwLJ_GeomW4P1_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_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              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  84     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  85     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  86     real             velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     int              nvdwtype;
  89     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = fr->epsfac;
 105     charge           = mdatoms->chargeA;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq1              = facel*charge[inr+1];
 113     iq2              = facel*charge[inr+2];
 114     iq3              = facel*charge[inr+3];
 115     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 116
 117     outeriter        = 0;
 118     inneriter        = 0;
 119
 120     /* Start outer loop over neighborlists */
 121     for(iidx=0; iidx<nri; iidx++)
 122     {
 123         /* Load shift vector for this list */
 124         i_shift_offset   = DIM*shiftidx[iidx];
 125         shX              = shiftvec[i_shift_offset+XX];
 126         shY              = shiftvec[i_shift_offset+YY];
 127         shZ              = shiftvec[i_shift_offset+ZZ];
 128
 129         /* Load limits for loop over neighbors */
 130         j_index_start    = jindex[iidx];
 131         j_index_end      = jindex[iidx+1];
 132
 133         /* Get outer coordinate index */
 134         inr              = iinr[iidx];
 135         i_coord_offset   = DIM*inr;
 136
 137         /* Load i particle coords and add shift vector */
 138         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 139         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 140         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 141         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 142         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 143         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 144         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 145         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 146         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 147         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 148         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 149         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 150
 151         fix0             = 0.0;
 152         fiy0             = 0.0;
 153         fiz0             = 0.0;
 154         fix1             = 0.0;
 155         fiy1             = 0.0;
 156         fiz1             = 0.0;
 157         fix2             = 0.0;
 158         fiy2             = 0.0;
 159         fiz2             = 0.0;
 160         fix3             = 0.0;
 161         fiy3             = 0.0;
 162         fiz3             = 0.0;
 163
 164         /* Reset potential sums */
 165         velecsum         = 0.0;
 166         vvdwsum          = 0.0;
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 170         {
 171             /* Get j neighbor index, and coordinate index */
 172             jnr              = jjnr[jidx];
 173             j_coord_offset   = DIM*jnr;
 174
 175             /* load j atom coordinates */
 176             jx0              = x[j_coord_offset+DIM*0+XX];
 177             jy0              = x[j_coord_offset+DIM*0+YY];
 178             jz0              = x[j_coord_offset+DIM*0+ZZ];
 179
 180             /* Calculate displacement vector */
 181             dx00             = ix0 - jx0;
 182             dy00             = iy0 - jy0;
 183             dz00             = iz0 - jz0;
 184             dx10             = ix1 - jx0;
 185             dy10             = iy1 - jy0;
 186             dz10             = iz1 - jz0;
 187             dx20             = ix2 - jx0;
 188             dy20             = iy2 - jy0;
 189             dz20             = iz2 - jz0;
 190             dx30             = ix3 - jx0;
 191             dy30             = iy3 - jy0;
 192             dz30             = iz3 - jz0;
 193
 194             /* Calculate squared distance and things based on it */
 195             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 196             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 197             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 198             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 199
 200             rinv10           = gmx_invsqrt(rsq10);
 201             rinv20           = gmx_invsqrt(rsq20);
 202             rinv30           = gmx_invsqrt(rsq30);
 203
 204             rinvsq00         = 1.0/rsq00;
 205             rinvsq10         = rinv10*rinv10;
 206             rinvsq20         = rinv20*rinv20;
 207             rinvsq30         = rinv30*rinv30;
 208
 209             /* Load parameters for j particles */
 210             jq0              = charge[jnr+0];
 211             vdwjidx0         = 2*vdwtype[jnr+0];
 212
 213             /**************************
 214              * CALCULATE INTERACTIONS *
 215              **************************/
 216
 217             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 218             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 219
 220             /* LENNARD-JONES DISPERSION/REPULSION */
 221
 222             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 223             vvdw6            = c6_00*rinvsix;
 224             vvdw12           = c12_00*rinvsix*rinvsix;
 225             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 226             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 227
 228             /* Update potential sums from outer loop */
 229             vvdwsum         += vvdw;
 230
 231             fscal            = fvdw;
 232
 233             /* Calculate temporary vectorial force */
 234             tx               = fscal*dx00;
 235             ty               = fscal*dy00;
 236             tz               = fscal*dz00;
 237
 238             /* Update vectorial force */
 239             fix0            += tx;
 240             fiy0            += ty;
 241             fiz0            += tz;
 242             f[j_coord_offset+DIM*0+XX] -= tx;
 243             f[j_coord_offset+DIM*0+YY] -= ty;
 244             f[j_coord_offset+DIM*0+ZZ] -= tz;
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             qq10             = iq1*jq0;
 251
 252             /* COULOMB ELECTROSTATICS */
 253             velec            = qq10*rinv10;
 254             felec            = velec*rinvsq10;
 255
 256             /* Update potential sums from outer loop */
 257             velecsum        += velec;
 258
 259             fscal            = felec;
 260
 261             /* Calculate temporary vectorial force */
 262             tx               = fscal*dx10;
 263             ty               = fscal*dy10;
 264             tz               = fscal*dz10;
 265
 266             /* Update vectorial force */
 267             fix1            += tx;
 268             fiy1            += ty;
 269             fiz1            += tz;
 270             f[j_coord_offset+DIM*0+XX] -= tx;
 271             f[j_coord_offset+DIM*0+YY] -= ty;
 272             f[j_coord_offset+DIM*0+ZZ] -= tz;
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             qq20             = iq2*jq0;
 279
 280             /* COULOMB ELECTROSTATICS */
 281             velec            = qq20*rinv20;
 282             felec            = velec*rinvsq20;
 283
 284             /* Update potential sums from outer loop */
 285             velecsum        += velec;
 286
 287             fscal            = felec;
 288
 289             /* Calculate temporary vectorial force */
 290             tx               = fscal*dx20;
 291             ty               = fscal*dy20;
 292             tz               = fscal*dz20;
 293
 294             /* Update vectorial force */
 295             fix2            += tx;
 296             fiy2            += ty;
 297             fiz2            += tz;
 298             f[j_coord_offset+DIM*0+XX] -= tx;
 299             f[j_coord_offset+DIM*0+YY] -= ty;
 300             f[j_coord_offset+DIM*0+ZZ] -= tz;
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             qq30             = iq3*jq0;
 307
 308             /* COULOMB ELECTROSTATICS */
 309             velec            = qq30*rinv30;
 310             felec            = velec*rinvsq30;
 311
 312             /* Update potential sums from outer loop */
 313             velecsum        += velec;
 314
 315             fscal            = felec;
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = fscal*dx30;
 319             ty               = fscal*dy30;
 320             tz               = fscal*dz30;
 321
 322             /* Update vectorial force */
 323             fix3            += tx;
 324             fiy3            += ty;
 325             fiz3            += tz;
 326             f[j_coord_offset+DIM*0+XX] -= tx;
 327             f[j_coord_offset+DIM*0+YY] -= ty;
 328             f[j_coord_offset+DIM*0+ZZ] -= tz;
 329
 330             /* Inner loop uses 116 flops */
 331         }
 332         /* End of innermost loop */
 333
 334         tx = ty = tz = 0;
 335         f[i_coord_offset+DIM*0+XX] += fix0;
 336         f[i_coord_offset+DIM*0+YY] += fiy0;
 337         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 338         tx                         += fix0;
 339         ty                         += fiy0;
 340         tz                         += fiz0;
 341         f[i_coord_offset+DIM*1+XX] += fix1;
 342         f[i_coord_offset+DIM*1+YY] += fiy1;
 343         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 344         tx                         += fix1;
 345         ty                         += fiy1;
 346         tz                         += fiz1;
 347         f[i_coord_offset+DIM*2+XX] += fix2;
 348         f[i_coord_offset+DIM*2+YY] += fiy2;
 349         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 350         tx                         += fix2;
 351         ty                         += fiy2;
 352         tz                         += fiz2;
 353         f[i_coord_offset+DIM*3+XX] += fix3;
 354         f[i_coord_offset+DIM*3+YY] += fiy3;
 355         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 356         tx                         += fix3;
 357         ty                         += fiy3;
 358         tz                         += fiz3;
 359         fshift[i_shift_offset+XX]  += tx;
 360         fshift[i_shift_offset+YY]  += ty;
 361         fshift[i_shift_offset+ZZ]  += tz;
 362
 363         ggid                        = gid[iidx];
 364         /* Update potential energies */
 365         kernel_data->energygrp_elec[ggid] += velecsum;
 366         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 367
 368         /* Increment number of inner iterations */
 369         inneriter                  += j_index_end - j_index_start;
 370
 371         /* Outer loop uses 41 flops */
 372     }
 373
 374     /* Increment number of outer iterations */
 375     outeriter        += nri;
 376
 377     /* Update outer/inner flops */
 378
 379     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*116);
 380 }
 381 /*
 382  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_c
 383  * Electrostatics interaction: Coulomb
 384  * VdW interaction:            LennardJones
 385  * Geometry:                   Water4-Particle
 386  * Calculate force/pot:        Force
 387  */
 388 void
 389 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_c
 390                     (t_nblist                    * gmx_restrict       nlist,
 391                      rvec                        * gmx_restrict          xx,
 392                      rvec                        * gmx_restrict          ff,
 393                      t_forcerec                  * gmx_restrict          fr,
 394                      t_mdatoms                   * gmx_restrict     mdatoms,
 395                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 396                      t_nrnb                      * gmx_restrict        nrnb)
 397 {
 398     int              i_shift_offset,i_coord_offset,j_coord_offset;
 399     int              j_index_start,j_index_end;
 400     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 401     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 402     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 403     real             *shiftvec,*fshift,*x,*f;
 404     int              vdwioffset0;
 405     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 406     int              vdwioffset1;
 407     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 408     int              vdwioffset2;
 409     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 410     int              vdwioffset3;
 411     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 412     int              vdwjidx0;
 413     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 414     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 415     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 416     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 417     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 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
 425     x                = xx[0];
 426     f                = ff[0];
 427
 428     nri              = nlist->nri;
 429     iinr             = nlist->iinr;
 430     jindex           = nlist->jindex;
 431     jjnr             = nlist->jjnr;
 432     shiftidx         = nlist->shift;
 433     gid              = nlist->gid;
 434     shiftvec         = fr->shift_vec[0];
 435     fshift           = fr->fshift[0];
 436     facel            = fr->epsfac;
 437     charge           = mdatoms->chargeA;
 438     nvdwtype         = fr->ntype;
 439     vdwparam         = fr->nbfp;
 440     vdwtype          = mdatoms->typeA;
 441
 442     /* Setup water-specific parameters */
 443     inr              = nlist->iinr[0];
 444     iq1              = facel*charge[inr+1];
 445     iq2              = facel*charge[inr+2];
 446     iq3              = facel*charge[inr+3];
 447     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 448
 449     outeriter        = 0;
 450     inneriter        = 0;
 451
 452     /* Start outer loop over neighborlists */
 453     for(iidx=0; iidx<nri; iidx++)
 454     {
 455         /* Load shift vector for this list */
 456         i_shift_offset   = DIM*shiftidx[iidx];
 457         shX              = shiftvec[i_shift_offset+XX];
 458         shY              = shiftvec[i_shift_offset+YY];
 459         shZ              = shiftvec[i_shift_offset+ZZ];
 460
 461         /* Load limits for loop over neighbors */
 462         j_index_start    = jindex[iidx];
 463         j_index_end      = jindex[iidx+1];
 464
 465         /* Get outer coordinate index */
 466         inr              = iinr[iidx];
 467         i_coord_offset   = DIM*inr;
 468
 469         /* Load i particle coords and add shift vector */
 470         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 471         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 472         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 473         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 474         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 475         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 476         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 477         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 478         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 479         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 480         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 481         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 482
 483         fix0             = 0.0;
 484         fiy0             = 0.0;
 485         fiz0             = 0.0;
 486         fix1             = 0.0;
 487         fiy1             = 0.0;
 488         fiz1             = 0.0;
 489         fix2             = 0.0;
 490         fiy2             = 0.0;
 491         fiz2             = 0.0;
 492         fix3             = 0.0;
 493         fiy3             = 0.0;
 494         fiz3             = 0.0;
 495
 496         /* Start inner kernel loop */
 497         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 498         {
 499             /* Get j neighbor index, and coordinate index */
 500             jnr              = jjnr[jidx];
 501             j_coord_offset   = DIM*jnr;
 502
 503             /* load j atom coordinates */
 504             jx0              = x[j_coord_offset+DIM*0+XX];
 505             jy0              = x[j_coord_offset+DIM*0+YY];
 506             jz0              = x[j_coord_offset+DIM*0+ZZ];
 507
 508             /* Calculate displacement vector */
 509             dx00             = ix0 - jx0;
 510             dy00             = iy0 - jy0;
 511             dz00             = iz0 - jz0;
 512             dx10             = ix1 - jx0;
 513             dy10             = iy1 - jy0;
 514             dz10             = iz1 - jz0;
 515             dx20             = ix2 - jx0;
 516             dy20             = iy2 - jy0;
 517             dz20             = iz2 - jz0;
 518             dx30             = ix3 - jx0;
 519             dy30             = iy3 - jy0;
 520             dz30             = iz3 - jz0;
 521
 522             /* Calculate squared distance and things based on it */
 523             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 524             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 525             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 526             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 527
 528             rinv10           = gmx_invsqrt(rsq10);
 529             rinv20           = gmx_invsqrt(rsq20);
 530             rinv30           = gmx_invsqrt(rsq30);
 531
 532             rinvsq00         = 1.0/rsq00;
 533             rinvsq10         = rinv10*rinv10;
 534             rinvsq20         = rinv20*rinv20;
 535             rinvsq30         = rinv30*rinv30;
 536
 537             /* Load parameters for j particles */
 538             jq0              = charge[jnr+0];
 539             vdwjidx0         = 2*vdwtype[jnr+0];
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 546             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 547
 548             /* LENNARD-JONES DISPERSION/REPULSION */
 549
 550             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 551             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*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             /* COULOMB ELECTROSTATICS */
 575             velec            = qq10*rinv10;
 576             felec            = velec*rinvsq10;
 577
 578             fscal            = felec;
 579
 580             /* Calculate temporary vectorial force */
 581             tx               = fscal*dx10;
 582             ty               = fscal*dy10;
 583             tz               = fscal*dz10;
 584
 585             /* Update vectorial force */
 586             fix1            += tx;
 587             fiy1            += ty;
 588             fiz1            += tz;
 589             f[j_coord_offset+DIM*0+XX] -= tx;
 590             f[j_coord_offset+DIM*0+YY] -= ty;
 591             f[j_coord_offset+DIM*0+ZZ] -= tz;
 592
 593             /**************************
 594              * CALCULATE INTERACTIONS *
 595              **************************/
 596
 597             qq20             = iq2*jq0;
 598
 599             /* COULOMB ELECTROSTATICS */
 600             velec            = qq20*rinv20;
 601             felec            = velec*rinvsq20;
 602
 603             fscal            = felec;
 604
 605             /* Calculate temporary vectorial force */
 606             tx               = fscal*dx20;
 607             ty               = fscal*dy20;
 608             tz               = fscal*dz20;
 609
 610             /* Update vectorial force */
 611             fix2            += tx;
 612             fiy2            += ty;
 613             fiz2            += tz;
 614             f[j_coord_offset+DIM*0+XX] -= tx;
 615             f[j_coord_offset+DIM*0+YY] -= ty;
 616             f[j_coord_offset+DIM*0+ZZ] -= tz;
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             qq30             = iq3*jq0;
 623
 624             /* COULOMB ELECTROSTATICS */
 625             velec            = qq30*rinv30;
 626             felec            = velec*rinvsq30;
 627
 628             fscal            = felec;
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = fscal*dx30;
 632             ty               = fscal*dy30;
 633             tz               = fscal*dz30;
 634
 635             /* Update vectorial force */
 636             fix3            += tx;
 637             fiy3            += ty;
 638             fiz3            += tz;
 639             f[j_coord_offset+DIM*0+XX] -= tx;
 640             f[j_coord_offset+DIM*0+YY] -= ty;
 641             f[j_coord_offset+DIM*0+ZZ] -= tz;
 642
 643             /* Inner loop uses 108 flops */
 644         }
 645         /* End of innermost loop */
 646
 647         tx = ty = tz = 0;
 648         f[i_coord_offset+DIM*0+XX] += fix0;
 649         f[i_coord_offset+DIM*0+YY] += fiy0;
 650         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 651         tx                         += fix0;
 652         ty                         += fiy0;
 653         tz                         += fiz0;
 654         f[i_coord_offset+DIM*1+XX] += fix1;
 655         f[i_coord_offset+DIM*1+YY] += fiy1;
 656         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 657         tx                         += fix1;
 658         ty                         += fiy1;
 659         tz                         += fiz1;
 660         f[i_coord_offset+DIM*2+XX] += fix2;
 661         f[i_coord_offset+DIM*2+YY] += fiy2;
 662         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 663         tx                         += fix2;
 664         ty                         += fiy2;
 665         tz                         += fiz2;
 666         f[i_coord_offset+DIM*3+XX] += fix3;
 667         f[i_coord_offset+DIM*3+YY] += fiy3;
 668         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 669         tx                         += fix3;
 670         ty                         += fiy3;
 671         tz                         += fiz3;
 672         fshift[i_shift_offset+XX]  += tx;
 673         fshift[i_shift_offset+YY]  += ty;
 674         fshift[i_shift_offset+ZZ]  += tz;
 675
 676         /* Increment number of inner iterations */
 677         inneriter                  += j_index_end - j_index_start;
 678
 679         /* Outer loop uses 39 flops */
 680     }
 681
 682     /* Increment number of outer iterations */
 683     outeriter        += nri;
 684
 685     /* Update outer/inner flops */
 686
 687     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*108);
 688 }