src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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,
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  17  * Lesser General Public License for more details.
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  34  */
  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_ElecRF_VdwLJ_GeomW4P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwLJ_GeomW4P1_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              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  84     real             velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  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     iq1              = facel*charge[inr+1];
 114     iq2              = facel*charge[inr+2];
 115     iq3              = facel*charge[inr+3];
 116     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 117
 118     outeriter        = 0;
 119     inneriter        = 0;
 120
 121     /* Start outer loop over neighborlists */
 122     for(iidx=0; iidx<nri; iidx++)
 123     {
 124         /* Load shift vector for this list */
 125         i_shift_offset   = DIM*shiftidx[iidx];
 126         shX              = shiftvec[i_shift_offset+XX];
 127         shY              = shiftvec[i_shift_offset+YY];
 128         shZ              = shiftvec[i_shift_offset+ZZ];
 129
 130         /* Load limits for loop over neighbors */
 131         j_index_start    = jindex[iidx];
 132         j_index_end      = jindex[iidx+1];
 133
 134         /* Get outer coordinate index */
 135         inr              = iinr[iidx];
 136         i_coord_offset   = DIM*inr;
 137
 138         /* Load i particle coords and add shift vector */
 139         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 140         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 141         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 142         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 143         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 144         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 145         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 146         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 147         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 148         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 149         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 150         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 151
 152         fix0             = 0.0;
 153         fiy0             = 0.0;
 154         fiz0             = 0.0;
 155         fix1             = 0.0;
 156         fiy1             = 0.0;
 157         fiz1             = 0.0;
 158         fix2             = 0.0;
 159         fiy2             = 0.0;
 160         fiz2             = 0.0;
 161         fix3             = 0.0;
 162         fiy3             = 0.0;
 163         fiz3             = 0.0;
 164
 165         /* Reset potential sums */
 166         velecsum         = 0.0;
 167         vvdwsum          = 0.0;
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 171         {
 172             /* Get j neighbor index, and coordinate index */
 173             jnr              = jjnr[jidx];
 174             j_coord_offset   = DIM*jnr;
 175
 176             /* load j atom coordinates */
 177             jx0              = x[j_coord_offset+DIM*0+XX];
 178             jy0              = x[j_coord_offset+DIM*0+YY];
 179             jz0              = x[j_coord_offset+DIM*0+ZZ];
 180
 181             /* Calculate displacement vector */
 182             dx00             = ix0 - jx0;
 183             dy00             = iy0 - jy0;
 184             dz00             = iz0 - jz0;
 185             dx10             = ix1 - jx0;
 186             dy10             = iy1 - jy0;
 187             dz10             = iz1 - jz0;
 188             dx20             = ix2 - jx0;
 189             dy20             = iy2 - jy0;
 190             dz20             = iz2 - jz0;
 191             dx30             = ix3 - jx0;
 192             dy30             = iy3 - jy0;
 193             dz30             = iz3 - jz0;
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 197             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 198             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 199             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 200
 201             rinv10           = gmx_invsqrt(rsq10);
 202             rinv20           = gmx_invsqrt(rsq20);
 203             rinv30           = gmx_invsqrt(rsq30);
 204
 205             rinvsq00         = 1.0/rsq00;
 206             rinvsq10         = rinv10*rinv10;
 207             rinvsq20         = rinv20*rinv20;
 208             rinvsq30         = rinv30*rinv30;
 209
 210             /* Load parameters for j particles */
 211             jq0              = charge[jnr+0];
 212             vdwjidx0         = 2*vdwtype[jnr+0];
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 219             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 220
 221             /* LENNARD-JONES DISPERSION/REPULSION */
 222
 223             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 224             vvdw6            = c6_00*rinvsix;
 225             vvdw12           = c12_00*rinvsix*rinvsix;
 226             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 227             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 228
 229             /* Update potential sums from outer loop */
 230             vvdwsum         += vvdw;
 231
 232             fscal            = fvdw;
 233
 234             /* Calculate temporary vectorial force */
 235             tx               = fscal*dx00;
 236             ty               = fscal*dy00;
 237             tz               = fscal*dz00;
 238
 239             /* Update vectorial force */
 240             fix0            += tx;
 241             fiy0            += ty;
 242             fiz0            += tz;
 243             f[j_coord_offset+DIM*0+XX] -= tx;
 244             f[j_coord_offset+DIM*0+YY] -= ty;
 245             f[j_coord_offset+DIM*0+ZZ] -= tz;
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             qq10             = iq1*jq0;
 252
 253             /* REACTION-FIELD ELECTROSTATICS */
 254             velec            = qq10*(rinv10+krf*rsq10-crf);
 255             felec            = qq10*(rinv10*rinvsq10-krf2);
 256
 257             /* Update potential sums from outer loop */
 258             velecsum        += velec;
 259
 260             fscal            = felec;
 261
 262             /* Calculate temporary vectorial force */
 263             tx               = fscal*dx10;
 264             ty               = fscal*dy10;
 265             tz               = fscal*dz10;
 266
 267             /* Update vectorial force */
 268             fix1            += tx;
 269             fiy1            += ty;
 270             fiz1            += tz;
 271             f[j_coord_offset+DIM*0+XX] -= tx;
 272             f[j_coord_offset+DIM*0+YY] -= ty;
 273             f[j_coord_offset+DIM*0+ZZ] -= tz;
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             qq20             = iq2*jq0;
 280
 281             /* REACTION-FIELD ELECTROSTATICS */
 282             velec            = qq20*(rinv20+krf*rsq20-crf);
 283             felec            = qq20*(rinv20*rinvsq20-krf2);
 284
 285             /* Update potential sums from outer loop */
 286             velecsum        += velec;
 287
 288             fscal            = felec;
 289
 290             /* Calculate temporary vectorial force */
 291             tx               = fscal*dx20;
 292             ty               = fscal*dy20;
 293             tz               = fscal*dz20;
 294
 295             /* Update vectorial force */
 296             fix2            += tx;
 297             fiy2            += ty;
 298             fiz2            += tz;
 299             f[j_coord_offset+DIM*0+XX] -= tx;
 300             f[j_coord_offset+DIM*0+YY] -= ty;
 301             f[j_coord_offset+DIM*0+ZZ] -= tz;
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             qq30             = iq3*jq0;
 308
 309             /* REACTION-FIELD ELECTROSTATICS */
 310             velec            = qq30*(rinv30+krf*rsq30-crf);
 311             felec            = qq30*(rinv30*rinvsq30-krf2);
 312
 313             /* Update potential sums from outer loop */
 314             velecsum        += velec;
 315
 316             fscal            = felec;
 317
 318             /* Calculate temporary vectorial force */
 319             tx               = fscal*dx30;
 320             ty               = fscal*dy30;
 321             tz               = fscal*dz30;
 322
 323             /* Update vectorial force */
 324             fix3            += tx;
 325             fiy3            += ty;
 326             fiz3            += tz;
 327             f[j_coord_offset+DIM*0+XX] -= tx;
 328             f[j_coord_offset+DIM*0+YY] -= ty;
 329             f[j_coord_offset+DIM*0+ZZ] -= tz;
 330
 331             /* Inner loop uses 128 flops */
 332         }
 333         /* End of innermost loop */
 334
 335         tx = ty = tz = 0;
 336         f[i_coord_offset+DIM*0+XX] += fix0;
 337         f[i_coord_offset+DIM*0+YY] += fiy0;
 338         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 339         tx                         += fix0;
 340         ty                         += fiy0;
 341         tz                         += fiz0;
 342         f[i_coord_offset+DIM*1+XX] += fix1;
 343         f[i_coord_offset+DIM*1+YY] += fiy1;
 344         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 345         tx                         += fix1;
 346         ty                         += fiy1;
 347         tz                         += fiz1;
 348         f[i_coord_offset+DIM*2+XX] += fix2;
 349         f[i_coord_offset+DIM*2+YY] += fiy2;
 350         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 351         tx                         += fix2;
 352         ty                         += fiy2;
 353         tz                         += fiz2;
 354         f[i_coord_offset+DIM*3+XX] += fix3;
 355         f[i_coord_offset+DIM*3+YY] += fiy3;
 356         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 357         tx                         += fix3;
 358         ty                         += fiy3;
 359         tz                         += fiz3;
 360         fshift[i_shift_offset+XX]  += tx;
 361         fshift[i_shift_offset+YY]  += ty;
 362         fshift[i_shift_offset+ZZ]  += tz;
 363
 364         ggid                        = gid[iidx];
 365         /* Update potential energies */
 366         kernel_data->energygrp_elec[ggid] += velecsum;
 367         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 368
 369         /* Increment number of inner iterations */
 370         inneriter                  += j_index_end - j_index_start;
 371
 372         /* Outer loop uses 41 flops */
 373     }
 374
 375     /* Increment number of outer iterations */
 376     outeriter        += nri;
 377
 378     /* Update outer/inner flops */
 379
 380     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*128);
 381 }
 382 /*
 383  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_c
 384  * Electrostatics interaction: ReactionField
 385  * VdW interaction:            LennardJones
 386  * Geometry:                   Water4-Particle
 387  * Calculate force/pot:        Force
 388  */
 389 void
 390 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_c
 391                     (t_nblist                    * gmx_restrict       nlist,
 392                      rvec                        * gmx_restrict          xx,
 393                      rvec                        * gmx_restrict          ff,
 394                      t_forcerec                  * gmx_restrict          fr,
 395                      t_mdatoms                   * gmx_restrict     mdatoms,
 396                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 397                      t_nrnb                      * gmx_restrict        nrnb)
 398 {
 399     int              i_shift_offset,i_coord_offset,j_coord_offset;
 400     int              j_index_start,j_index_end;
 401     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 402     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 403     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 404     real             *shiftvec,*fshift,*x,*f;
 405     int              vdwioffset0;
 406     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 407     int              vdwioffset1;
 408     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 409     int              vdwioffset2;
 410     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 411     int              vdwioffset3;
 412     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 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             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 419     real             velec,felec,velecsum,facel,crf,krf,krf2;
 420     real             *charge;
 421     int              nvdwtype;
 422     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 423     int              *vdwtype;
 424     real             *vdwparam;
 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     iq1              = facel*charge[inr+1];
 449     iq2              = facel*charge[inr+2];
 450     iq3              = facel*charge[inr+3];
 451     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 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         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 484         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 485         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 486
 487         fix0             = 0.0;
 488         fiy0             = 0.0;
 489         fiz0             = 0.0;
 490         fix1             = 0.0;
 491         fiy1             = 0.0;
 492         fiz1             = 0.0;
 493         fix2             = 0.0;
 494         fiy2             = 0.0;
 495         fiz2             = 0.0;
 496         fix3             = 0.0;
 497         fiy3             = 0.0;
 498         fiz3             = 0.0;
 499
 500         /* Start inner kernel loop */
 501         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 502         {
 503             /* Get j neighbor index, and coordinate index */
 504             jnr              = jjnr[jidx];
 505             j_coord_offset   = DIM*jnr;
 506
 507             /* load j atom coordinates */
 508             jx0              = x[j_coord_offset+DIM*0+XX];
 509             jy0              = x[j_coord_offset+DIM*0+YY];
 510             jz0              = x[j_coord_offset+DIM*0+ZZ];
 511
 512             /* Calculate displacement vector */
 513             dx00             = ix0 - jx0;
 514             dy00             = iy0 - jy0;
 515             dz00             = iz0 - jz0;
 516             dx10             = ix1 - jx0;
 517             dy10             = iy1 - jy0;
 518             dz10             = iz1 - jz0;
 519             dx20             = ix2 - jx0;
 520             dy20             = iy2 - jy0;
 521             dz20             = iz2 - jz0;
 522             dx30             = ix3 - jx0;
 523             dy30             = iy3 - jy0;
 524             dz30             = iz3 - jz0;
 525
 526             /* Calculate squared distance and things based on it */
 527             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 528             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 529             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 530             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 531
 532             rinv10           = gmx_invsqrt(rsq10);
 533             rinv20           = gmx_invsqrt(rsq20);
 534             rinv30           = gmx_invsqrt(rsq30);
 535
 536             rinvsq00         = 1.0/rsq00;
 537             rinvsq10         = rinv10*rinv10;
 538             rinvsq20         = rinv20*rinv20;
 539             rinvsq30         = rinv30*rinv30;
 540
 541             /* Load parameters for j particles */
 542             jq0              = charge[jnr+0];
 543             vdwjidx0         = 2*vdwtype[jnr+0];
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 550             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 551
 552             /* LENNARD-JONES DISPERSION/REPULSION */
 553
 554             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 555             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 556
 557             fscal            = fvdw;
 558
 559             /* Calculate temporary vectorial force */
 560             tx               = fscal*dx00;
 561             ty               = fscal*dy00;
 562             tz               = fscal*dz00;
 563
 564             /* Update vectorial force */
 565             fix0            += tx;
 566             fiy0            += ty;
 567             fiz0            += tz;
 568             f[j_coord_offset+DIM*0+XX] -= tx;
 569             f[j_coord_offset+DIM*0+YY] -= ty;
 570             f[j_coord_offset+DIM*0+ZZ] -= tz;
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             qq10             = iq1*jq0;
 577
 578             /* REACTION-FIELD ELECTROSTATICS */
 579             felec            = qq10*(rinv10*rinvsq10-krf2);
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = fscal*dx10;
 585             ty               = fscal*dy10;
 586             tz               = fscal*dz10;
 587
 588             /* Update vectorial force */
 589             fix1            += tx;
 590             fiy1            += ty;
 591             fiz1            += tz;
 592             f[j_coord_offset+DIM*0+XX] -= tx;
 593             f[j_coord_offset+DIM*0+YY] -= ty;
 594             f[j_coord_offset+DIM*0+ZZ] -= tz;
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             qq20             = iq2*jq0;
 601
 602             /* REACTION-FIELD ELECTROSTATICS */
 603             felec            = qq20*(rinv20*rinvsq20-krf2);
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = fscal*dx20;
 609             ty               = fscal*dy20;
 610             tz               = fscal*dz20;
 611
 612             /* Update vectorial force */
 613             fix2            += tx;
 614             fiy2            += ty;
 615             fiz2            += tz;
 616             f[j_coord_offset+DIM*0+XX] -= tx;
 617             f[j_coord_offset+DIM*0+YY] -= ty;
 618             f[j_coord_offset+DIM*0+ZZ] -= tz;
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             qq30             = iq3*jq0;
 625
 626             /* REACTION-FIELD ELECTROSTATICS */
 627             felec            = qq30*(rinv30*rinvsq30-krf2);
 628
 629             fscal            = felec;
 630
 631             /* Calculate temporary vectorial force */
 632             tx               = fscal*dx30;
 633             ty               = fscal*dy30;
 634             tz               = fscal*dz30;
 635
 636             /* Update vectorial force */
 637             fix3            += tx;
 638             fiy3            += ty;
 639             fiz3            += tz;
 640             f[j_coord_offset+DIM*0+XX] -= tx;
 641             f[j_coord_offset+DIM*0+YY] -= ty;
 642             f[j_coord_offset+DIM*0+ZZ] -= tz;
 643
 644             /* Inner loop uses 108 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         f[i_coord_offset+DIM*3+XX] += fix3;
 668         f[i_coord_offset+DIM*3+YY] += fiy3;
 669         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 670         tx                         += fix3;
 671         ty                         += fiy3;
 672         tz                         += fiz3;
 673         fshift[i_shift_offset+XX]  += tx;
 674         fshift[i_shift_offset+YY]  += ty;
 675         fshift[i_shift_offset+ZZ]  += tz;
 676
 677         /* Increment number of inner iterations */
 678         inneriter                  += j_index_end - j_index_start;
 679
 680         /* Outer loop uses 39 flops */
 681     }
 682
 683     /* Increment number of outer iterations */
 684     outeriter        += nri;
 685
 686     /* Update outer/inner flops */
 687
 688     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*108);
 689 }