src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  67     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  68     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  69     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  70     real             velec,felec,velecsum,facel,crf,krf,krf2;
  71     real             *charge;
  72     int              nvdwtype;
  73     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  74     int              *vdwtype;
  75     real             *vdwparam;
  76
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = fr->epsfac;
  89     charge           = mdatoms->chargeA;
  90     krf              = fr->ic->k_rf;
  91     krf2             = krf*2.0;
  92     crf              = fr->ic->c_rf;
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq1              = facel*charge[inr+1];
 100     iq2              = facel*charge[inr+2];
 101     iq3              = facel*charge[inr+3];
 102     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 103
 104     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 105     rcutoff          = fr->rcoulomb;
 106     rcutoff2         = rcutoff*rcutoff;
 107
 108     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 109     rvdw             = fr->rvdw;
 110
 111     outeriter        = 0;
 112     inneriter        = 0;
 113
 114     /* Start outer loop over neighborlists */
 115     for(iidx=0; iidx<nri; iidx++)
 116     {
 117         /* Load shift vector for this list */
 118         i_shift_offset   = DIM*shiftidx[iidx];
 119         shX              = shiftvec[i_shift_offset+XX];
 120         shY              = shiftvec[i_shift_offset+YY];
 121         shZ              = shiftvec[i_shift_offset+ZZ];
 122
 123         /* Load limits for loop over neighbors */
 124         j_index_start    = jindex[iidx];
 125         j_index_end      = jindex[iidx+1];
 126
 127         /* Get outer coordinate index */
 128         inr              = iinr[iidx];
 129         i_coord_offset   = DIM*inr;
 130
 131         /* Load i particle coords and add shift vector */
 132         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 133         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 134         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 135         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 136         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 137         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 138         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 139         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 140         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 141         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 142         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 143         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 144
 145         fix0             = 0.0;
 146         fiy0             = 0.0;
 147         fiz0             = 0.0;
 148         fix1             = 0.0;
 149         fiy1             = 0.0;
 150         fiz1             = 0.0;
 151         fix2             = 0.0;
 152         fiy2             = 0.0;
 153         fiz2             = 0.0;
 154         fix3             = 0.0;
 155         fiy3             = 0.0;
 156         fiz3             = 0.0;
 157
 158         /* Reset potential sums */
 159         velecsum         = 0.0;
 160         vvdwsum          = 0.0;
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 164         {
 165             /* Get j neighbor index, and coordinate index */
 166             jnr              = jjnr[jidx];
 167             j_coord_offset   = DIM*jnr;
 168
 169             /* load j atom coordinates */
 170             jx0              = x[j_coord_offset+DIM*0+XX];
 171             jy0              = x[j_coord_offset+DIM*0+YY];
 172             jz0              = x[j_coord_offset+DIM*0+ZZ];
 173
 174             /* Calculate displacement vector */
 175             dx00             = ix0 - jx0;
 176             dy00             = iy0 - jy0;
 177             dz00             = iz0 - jz0;
 178             dx10             = ix1 - jx0;
 179             dy10             = iy1 - jy0;
 180             dz10             = iz1 - jz0;
 181             dx20             = ix2 - jx0;
 182             dy20             = iy2 - jy0;
 183             dz20             = iz2 - jz0;
 184             dx30             = ix3 - jx0;
 185             dy30             = iy3 - jy0;
 186             dz30             = iz3 - jz0;
 187
 188             /* Calculate squared distance and things based on it */
 189             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 190             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 191             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 192             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 193
 194             rinv00           = gmx_invsqrt(rsq00);
 195             rinv10           = gmx_invsqrt(rsq10);
 196             rinv20           = gmx_invsqrt(rsq20);
 197             rinv30           = gmx_invsqrt(rsq30);
 198
 199             rinvsq00         = rinv00*rinv00;
 200             rinvsq10         = rinv10*rinv10;
 201             rinvsq20         = rinv20*rinv20;
 202             rinvsq30         = rinv30*rinv30;
 203
 204             /* Load parameters for j particles */
 205             jq0              = charge[jnr+0];
 206             vdwjidx0         = 3*vdwtype[jnr+0];
 207
 208             /**************************
 209              * CALCULATE INTERACTIONS *
 210              **************************/
 211
 212             if (rsq00<rcutoff2)
 213             {
 214
 215             r00              = rsq00*rinv00;
 216
 217             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 218             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 219             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 220
 221             /* BUCKINGHAM DISPERSION/REPULSION */
 222             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 223             vvdw6            = c6_00*rinvsix;
 224             br               = cexp2_00*r00;
 225             vvdwexp          = cexp1_00*exp(-br);
 226             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 227             fvdw             = (br*vvdwexp-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
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             if (rsq10<rcutoff2)
 254             {
 255
 256             qq10             = iq1*jq0;
 257
 258             /* REACTION-FIELD ELECTROSTATICS */
 259             velec            = qq10*(rinv10+krf*rsq10-crf);
 260             felec            = qq10*(rinv10*rinvsq10-krf2);
 261
 262             /* Update potential sums from outer loop */
 263             velecsum        += velec;
 264
 265             fscal            = felec;
 266
 267             /* Calculate temporary vectorial force */
 268             tx               = fscal*dx10;
 269             ty               = fscal*dy10;
 270             tz               = fscal*dz10;
 271
 272             /* Update vectorial force */
 273             fix1            += tx;
 274             fiy1            += ty;
 275             fiz1            += tz;
 276             f[j_coord_offset+DIM*0+XX] -= tx;
 277             f[j_coord_offset+DIM*0+YY] -= ty;
 278             f[j_coord_offset+DIM*0+ZZ] -= tz;
 279
 280             }
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             if (rsq20<rcutoff2)
 287             {
 288
 289             qq20             = iq2*jq0;
 290
 291             /* REACTION-FIELD ELECTROSTATICS */
 292             velec            = qq20*(rinv20+krf*rsq20-crf);
 293             felec            = qq20*(rinv20*rinvsq20-krf2);
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx20;
 302             ty               = fscal*dy20;
 303             tz               = fscal*dz20;
 304
 305             /* Update vectorial force */
 306             fix2            += tx;
 307             fiy2            += ty;
 308             fiz2            += tz;
 309             f[j_coord_offset+DIM*0+XX] -= tx;
 310             f[j_coord_offset+DIM*0+YY] -= ty;
 311             f[j_coord_offset+DIM*0+ZZ] -= tz;
 312
 313             }
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             if (rsq30<rcutoff2)
 320             {
 321
 322             qq30             = iq3*jq0;
 323
 324             /* REACTION-FIELD ELECTROSTATICS */
 325             velec            = qq30*(rinv30+krf*rsq30-crf);
 326             felec            = qq30*(rinv30*rinvsq30-krf2);
 327
 328             /* Update potential sums from outer loop */
 329             velecsum        += velec;
 330
 331             fscal            = felec;
 332
 333             /* Calculate temporary vectorial force */
 334             tx               = fscal*dx30;
 335             ty               = fscal*dy30;
 336             tz               = fscal*dz30;
 337
 338             /* Update vectorial force */
 339             fix3            += tx;
 340             fiy3            += ty;
 341             fiz3            += tz;
 342             f[j_coord_offset+DIM*0+XX] -= tx;
 343             f[j_coord_offset+DIM*0+YY] -= ty;
 344             f[j_coord_offset+DIM*0+ZZ] -= tz;
 345
 346             }
 347
 348             /* Inner loop uses 188 flops */
 349         }
 350         /* End of innermost loop */
 351
 352         tx = ty = tz = 0;
 353         f[i_coord_offset+DIM*0+XX] += fix0;
 354         f[i_coord_offset+DIM*0+YY] += fiy0;
 355         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 356         tx                         += fix0;
 357         ty                         += fiy0;
 358         tz                         += fiz0;
 359         f[i_coord_offset+DIM*1+XX] += fix1;
 360         f[i_coord_offset+DIM*1+YY] += fiy1;
 361         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 362         tx                         += fix1;
 363         ty                         += fiy1;
 364         tz                         += fiz1;
 365         f[i_coord_offset+DIM*2+XX] += fix2;
 366         f[i_coord_offset+DIM*2+YY] += fiy2;
 367         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 368         tx                         += fix2;
 369         ty                         += fiy2;
 370         tz                         += fiz2;
 371         f[i_coord_offset+DIM*3+XX] += fix3;
 372         f[i_coord_offset+DIM*3+YY] += fiy3;
 373         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 374         tx                         += fix3;
 375         ty                         += fiy3;
 376         tz                         += fiz3;
 377         fshift[i_shift_offset+XX]  += tx;
 378         fshift[i_shift_offset+YY]  += ty;
 379         fshift[i_shift_offset+ZZ]  += tz;
 380
 381         ggid                        = gid[iidx];
 382         /* Update potential energies */
 383         kernel_data->energygrp_elec[ggid] += velecsum;
 384         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 385
 386         /* Increment number of inner iterations */
 387         inneriter                  += j_index_end - j_index_start;
 388
 389         /* Outer loop uses 41 flops */
 390     }
 391
 392     /* Increment number of outer iterations */
 393     outeriter        += nri;
 394
 395     /* Update outer/inner flops */
 396
 397     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*188);
 398 }
 399 /*
 400  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_F_c
 401  * Electrostatics interaction: ReactionField
 402  * VdW interaction:            Buckingham
 403  * Geometry:                   Water4-Particle
 404  * Calculate force/pot:        Force
 405  */
 406 void
 407 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_F_c
 408                     (t_nblist * gmx_restrict                nlist,
 409                      rvec * gmx_restrict                    xx,
 410                      rvec * gmx_restrict                    ff,
 411                      t_forcerec * gmx_restrict              fr,
 412                      t_mdatoms * gmx_restrict               mdatoms,
 413                      nb_kernel_data_t * gmx_restrict        kernel_data,
 414                      t_nrnb * gmx_restrict                  nrnb)
 415 {
 416     int              i_shift_offset,i_coord_offset,j_coord_offset;
 417     int              j_index_start,j_index_end;
 418     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 419     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 420     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 421     real             *shiftvec,*fshift,*x,*f;
 422     int              vdwioffset0;
 423     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 424     int              vdwioffset1;
 425     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 426     int              vdwioffset2;
 427     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 428     int              vdwioffset3;
 429     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 430     int              vdwjidx0;
 431     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 432     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 433     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 434     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 435     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 436     real             velec,felec,velecsum,facel,crf,krf,krf2;
 437     real             *charge;
 438     int              nvdwtype;
 439     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 440     int              *vdwtype;
 441     real             *vdwparam;
 442
 443     x                = xx[0];
 444     f                = ff[0];
 445
 446     nri              = nlist->nri;
 447     iinr             = nlist->iinr;
 448     jindex           = nlist->jindex;
 449     jjnr             = nlist->jjnr;
 450     shiftidx         = nlist->shift;
 451     gid              = nlist->gid;
 452     shiftvec         = fr->shift_vec[0];
 453     fshift           = fr->fshift[0];
 454     facel            = fr->epsfac;
 455     charge           = mdatoms->chargeA;
 456     krf              = fr->ic->k_rf;
 457     krf2             = krf*2.0;
 458     crf              = fr->ic->c_rf;
 459     nvdwtype         = fr->ntype;
 460     vdwparam         = fr->nbfp;
 461     vdwtype          = mdatoms->typeA;
 462
 463     /* Setup water-specific parameters */
 464     inr              = nlist->iinr[0];
 465     iq1              = facel*charge[inr+1];
 466     iq2              = facel*charge[inr+2];
 467     iq3              = facel*charge[inr+3];
 468     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 469
 470     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 471     rcutoff          = fr->rcoulomb;
 472     rcutoff2         = rcutoff*rcutoff;
 473
 474     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 475     rvdw             = fr->rvdw;
 476
 477     outeriter        = 0;
 478     inneriter        = 0;
 479
 480     /* Start outer loop over neighborlists */
 481     for(iidx=0; iidx<nri; iidx++)
 482     {
 483         /* Load shift vector for this list */
 484         i_shift_offset   = DIM*shiftidx[iidx];
 485         shX              = shiftvec[i_shift_offset+XX];
 486         shY              = shiftvec[i_shift_offset+YY];
 487         shZ              = shiftvec[i_shift_offset+ZZ];
 488
 489         /* Load limits for loop over neighbors */
 490         j_index_start    = jindex[iidx];
 491         j_index_end      = jindex[iidx+1];
 492
 493         /* Get outer coordinate index */
 494         inr              = iinr[iidx];
 495         i_coord_offset   = DIM*inr;
 496
 497         /* Load i particle coords and add shift vector */
 498         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 499         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 500         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 501         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 502         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 503         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 504         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 505         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 506         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 507         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 508         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 509         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 510
 511         fix0             = 0.0;
 512         fiy0             = 0.0;
 513         fiz0             = 0.0;
 514         fix1             = 0.0;
 515         fiy1             = 0.0;
 516         fiz1             = 0.0;
 517         fix2             = 0.0;
 518         fiy2             = 0.0;
 519         fiz2             = 0.0;
 520         fix3             = 0.0;
 521         fiy3             = 0.0;
 522         fiz3             = 0.0;
 523
 524         /* Start inner kernel loop */
 525         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 526         {
 527             /* Get j neighbor index, and coordinate index */
 528             jnr              = jjnr[jidx];
 529             j_coord_offset   = DIM*jnr;
 530
 531             /* load j atom coordinates */
 532             jx0              = x[j_coord_offset+DIM*0+XX];
 533             jy0              = x[j_coord_offset+DIM*0+YY];
 534             jz0              = x[j_coord_offset+DIM*0+ZZ];
 535
 536             /* Calculate displacement vector */
 537             dx00             = ix0 - jx0;
 538             dy00             = iy0 - jy0;
 539             dz00             = iz0 - jz0;
 540             dx10             = ix1 - jx0;
 541             dy10             = iy1 - jy0;
 542             dz10             = iz1 - jz0;
 543             dx20             = ix2 - jx0;
 544             dy20             = iy2 - jy0;
 545             dz20             = iz2 - jz0;
 546             dx30             = ix3 - jx0;
 547             dy30             = iy3 - jy0;
 548             dz30             = iz3 - jz0;
 549
 550             /* Calculate squared distance and things based on it */
 551             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 552             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 553             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 554             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 555
 556             rinv00           = gmx_invsqrt(rsq00);
 557             rinv10           = gmx_invsqrt(rsq10);
 558             rinv20           = gmx_invsqrt(rsq20);
 559             rinv30           = gmx_invsqrt(rsq30);
 560
 561             rinvsq00         = rinv00*rinv00;
 562             rinvsq10         = rinv10*rinv10;
 563             rinvsq20         = rinv20*rinv20;
 564             rinvsq30         = rinv30*rinv30;
 565
 566             /* Load parameters for j particles */
 567             jq0              = charge[jnr+0];
 568             vdwjidx0         = 3*vdwtype[jnr+0];
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (rsq00<rcutoff2)
 575             {
 576
 577             r00              = rsq00*rinv00;
 578
 579             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 580             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 581             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 582
 583             /* BUCKINGHAM DISPERSION/REPULSION */
 584             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 585             vvdw6            = c6_00*rinvsix;
 586             br               = cexp2_00*r00;
 587             vvdwexp          = cexp1_00*exp(-br);
 588             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 589
 590             fscal            = fvdw;
 591
 592             /* Calculate temporary vectorial force */
 593             tx               = fscal*dx00;
 594             ty               = fscal*dy00;
 595             tz               = fscal*dz00;
 596
 597             /* Update vectorial force */
 598             fix0            += tx;
 599             fiy0            += ty;
 600             fiz0            += tz;
 601             f[j_coord_offset+DIM*0+XX] -= tx;
 602             f[j_coord_offset+DIM*0+YY] -= ty;
 603             f[j_coord_offset+DIM*0+ZZ] -= tz;
 604
 605             }
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             if (rsq10<rcutoff2)
 612             {
 613
 614             qq10             = iq1*jq0;
 615
 616             /* REACTION-FIELD ELECTROSTATICS */
 617             felec            = qq10*(rinv10*rinvsq10-krf2);
 618
 619             fscal            = felec;
 620
 621             /* Calculate temporary vectorial force */
 622             tx               = fscal*dx10;
 623             ty               = fscal*dy10;
 624             tz               = fscal*dz10;
 625
 626             /* Update vectorial force */
 627             fix1            += tx;
 628             fiy1            += ty;
 629             fiz1            += tz;
 630             f[j_coord_offset+DIM*0+XX] -= tx;
 631             f[j_coord_offset+DIM*0+YY] -= ty;
 632             f[j_coord_offset+DIM*0+ZZ] -= tz;
 633
 634             }
 635
 636             /**************************
 637              * CALCULATE INTERACTIONS *
 638              **************************/
 639
 640             if (rsq20<rcutoff2)
 641             {
 642
 643             qq20             = iq2*jq0;
 644
 645             /* REACTION-FIELD ELECTROSTATICS */
 646             felec            = qq20*(rinv20*rinvsq20-krf2);
 647
 648             fscal            = felec;
 649
 650             /* Calculate temporary vectorial force */
 651             tx               = fscal*dx20;
 652             ty               = fscal*dy20;
 653             tz               = fscal*dz20;
 654
 655             /* Update vectorial force */
 656             fix2            += tx;
 657             fiy2            += ty;
 658             fiz2            += tz;
 659             f[j_coord_offset+DIM*0+XX] -= tx;
 660             f[j_coord_offset+DIM*0+YY] -= ty;
 661             f[j_coord_offset+DIM*0+ZZ] -= tz;
 662
 663             }
 664
 665             /**************************
 666              * CALCULATE INTERACTIONS *
 667              **************************/
 668
 669             if (rsq30<rcutoff2)
 670             {
 671
 672             qq30             = iq3*jq0;
 673
 674             /* REACTION-FIELD ELECTROSTATICS */
 675             felec            = qq30*(rinv30*rinvsq30-krf2);
 676
 677             fscal            = felec;
 678
 679             /* Calculate temporary vectorial force */
 680             tx               = fscal*dx30;
 681             ty               = fscal*dy30;
 682             tz               = fscal*dz30;
 683
 684             /* Update vectorial force */
 685             fix3            += tx;
 686             fiy3            += ty;
 687             fiz3            += tz;
 688             f[j_coord_offset+DIM*0+XX] -= tx;
 689             f[j_coord_offset+DIM*0+YY] -= ty;
 690             f[j_coord_offset+DIM*0+ZZ] -= tz;
 691
 692             }
 693
 694             /* Inner loop uses 139 flops */
 695         }
 696         /* End of innermost loop */
 697
 698         tx = ty = tz = 0;
 699         f[i_coord_offset+DIM*0+XX] += fix0;
 700         f[i_coord_offset+DIM*0+YY] += fiy0;
 701         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 702         tx                         += fix0;
 703         ty                         += fiy0;
 704         tz                         += fiz0;
 705         f[i_coord_offset+DIM*1+XX] += fix1;
 706         f[i_coord_offset+DIM*1+YY] += fiy1;
 707         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 708         tx                         += fix1;
 709         ty                         += fiy1;
 710         tz                         += fiz1;
 711         f[i_coord_offset+DIM*2+XX] += fix2;
 712         f[i_coord_offset+DIM*2+YY] += fiy2;
 713         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 714         tx                         += fix2;
 715         ty                         += fiy2;
 716         tz                         += fiz2;
 717         f[i_coord_offset+DIM*3+XX] += fix3;
 718         f[i_coord_offset+DIM*3+YY] += fiy3;
 719         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 720         tx                         += fix3;
 721         ty                         += fiy3;
 722         tz                         += fiz3;
 723         fshift[i_shift_offset+XX]  += tx;
 724         fshift[i_shift_offset+YY]  += ty;
 725         fshift[i_shift_offset+ZZ]  += tz;
 726
 727         /* Increment number of inner iterations */
 728         inneriter                  += j_index_end - j_index_start;
 729
 730         /* Outer loop uses 39 flops */
 731     }
 732
 733     /* Increment number of outer iterations */
 734     outeriter        += nri;
 735
 736     /* Update outer/inner flops */
 737
 738     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);
 739 }