src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomW4P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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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  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 "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwBham_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      = 3*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             rinv00           = gmx_invsqrt(rsq00);
 201             rinv10           = gmx_invsqrt(rsq10);
 202             rinv20           = gmx_invsqrt(rsq20);
 203             rinv30           = gmx_invsqrt(rsq30);
 204
 205             rinvsq00         = rinv00*rinv00;
 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         = 3*vdwtype[jnr+0];
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             r00              = rsq00*rinv00;
 219
 220             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 221             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 222             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 223
 224             /* BUCKINGHAM DISPERSION/REPULSION */
 225             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 226             vvdw6            = c6_00*rinvsix;
 227             br               = cexp2_00*r00;
 228             vvdwexp          = cexp1_00*exp(-br);
 229             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 230             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 231
 232             /* Update potential sums from outer loop */
 233             vvdwsum         += vvdw;
 234
 235             fscal            = fvdw;
 236
 237             /* Calculate temporary vectorial force */
 238             tx               = fscal*dx00;
 239             ty               = fscal*dy00;
 240             tz               = fscal*dz00;
 241
 242             /* Update vectorial force */
 243             fix0            += tx;
 244             fiy0            += ty;
 245             fiz0            += tz;
 246             f[j_coord_offset+DIM*0+XX] -= tx;
 247             f[j_coord_offset+DIM*0+YY] -= ty;
 248             f[j_coord_offset+DIM*0+ZZ] -= tz;
 249
 250             /**************************
 251              * CALCULATE INTERACTIONS *
 252              **************************/
 253
 254             qq10             = iq1*jq0;
 255
 256             /* COULOMB ELECTROSTATICS */
 257             velec            = qq10*rinv10;
 258             felec            = velec*rinvsq10;
 259
 260             /* Update potential sums from outer loop */
 261             velecsum        += velec;
 262
 263             fscal            = felec;
 264
 265             /* Calculate temporary vectorial force */
 266             tx               = fscal*dx10;
 267             ty               = fscal*dy10;
 268             tz               = fscal*dz10;
 269
 270             /* Update vectorial force */
 271             fix1            += tx;
 272             fiy1            += ty;
 273             fiz1            += tz;
 274             f[j_coord_offset+DIM*0+XX] -= tx;
 275             f[j_coord_offset+DIM*0+YY] -= ty;
 276             f[j_coord_offset+DIM*0+ZZ] -= tz;
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             qq20             = iq2*jq0;
 283
 284             /* COULOMB ELECTROSTATICS */
 285             velec            = qq20*rinv20;
 286             felec            = velec*rinvsq20;
 287
 288             /* Update potential sums from outer loop */
 289             velecsum        += velec;
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = fscal*dx20;
 295             ty               = fscal*dy20;
 296             tz               = fscal*dz20;
 297
 298             /* Update vectorial force */
 299             fix2            += tx;
 300             fiy2            += ty;
 301             fiz2            += tz;
 302             f[j_coord_offset+DIM*0+XX] -= tx;
 303             f[j_coord_offset+DIM*0+YY] -= ty;
 304             f[j_coord_offset+DIM*0+ZZ] -= tz;
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             qq30             = iq3*jq0;
 311
 312             /* COULOMB ELECTROSTATICS */
 313             velec            = qq30*rinv30;
 314             felec            = velec*rinvsq30;
 315
 316             /* Update potential sums from outer loop */
 317             velecsum        += velec;
 318
 319             fscal            = felec;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx30;
 323             ty               = fscal*dy30;
 324             tz               = fscal*dz30;
 325
 326             /* Update vectorial force */
 327             fix3            += tx;
 328             fiy3            += ty;
 329             fiz3            += tz;
 330             f[j_coord_offset+DIM*0+XX] -= tx;
 331             f[j_coord_offset+DIM*0+YY] -= ty;
 332             f[j_coord_offset+DIM*0+ZZ] -= tz;
 333
 334             /* Inner loop uses 145 flops */
 335         }
 336         /* End of innermost loop */
 337
 338         tx = ty = tz = 0;
 339         f[i_coord_offset+DIM*0+XX] += fix0;
 340         f[i_coord_offset+DIM*0+YY] += fiy0;
 341         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 342         tx                         += fix0;
 343         ty                         += fiy0;
 344         tz                         += fiz0;
 345         f[i_coord_offset+DIM*1+XX] += fix1;
 346         f[i_coord_offset+DIM*1+YY] += fiy1;
 347         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 348         tx                         += fix1;
 349         ty                         += fiy1;
 350         tz                         += fiz1;
 351         f[i_coord_offset+DIM*2+XX] += fix2;
 352         f[i_coord_offset+DIM*2+YY] += fiy2;
 353         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 354         tx                         += fix2;
 355         ty                         += fiy2;
 356         tz                         += fiz2;
 357         f[i_coord_offset+DIM*3+XX] += fix3;
 358         f[i_coord_offset+DIM*3+YY] += fiy3;
 359         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 360         tx                         += fix3;
 361         ty                         += fiy3;
 362         tz                         += fiz3;
 363         fshift[i_shift_offset+XX]  += tx;
 364         fshift[i_shift_offset+YY]  += ty;
 365         fshift[i_shift_offset+ZZ]  += tz;
 366
 367         ggid                        = gid[iidx];
 368         /* Update potential energies */
 369         kernel_data->energygrp_elec[ggid] += velecsum;
 370         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 371
 372         /* Increment number of inner iterations */
 373         inneriter                  += j_index_end - j_index_start;
 374
 375         /* Outer loop uses 41 flops */
 376     }
 377
 378     /* Increment number of outer iterations */
 379     outeriter        += nri;
 380
 381     /* Update outer/inner flops */
 382
 383     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*145);
 384 }
 385 /*
 386  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4P1_F_c
 387  * Electrostatics interaction: Coulomb
 388  * VdW interaction:            Buckingham
 389  * Geometry:                   Water4-Particle
 390  * Calculate force/pot:        Force
 391  */
 392 void
 393 nb_kernel_ElecCoul_VdwBham_GeomW4P1_F_c
 394                     (t_nblist                    * gmx_restrict       nlist,
 395                      rvec                        * gmx_restrict          xx,
 396                      rvec                        * gmx_restrict          ff,
 397                      t_forcerec                  * gmx_restrict          fr,
 398                      t_mdatoms                   * gmx_restrict     mdatoms,
 399                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 400                      t_nrnb                      * gmx_restrict        nrnb)
 401 {
 402     int              i_shift_offset,i_coord_offset,j_coord_offset;
 403     int              j_index_start,j_index_end;
 404     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 405     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 406     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 407     real             *shiftvec,*fshift,*x,*f;
 408     int              vdwioffset0;
 409     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 410     int              vdwioffset1;
 411     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 412     int              vdwioffset2;
 413     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 414     int              vdwioffset3;
 415     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 416     int              vdwjidx0;
 417     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 418     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 419     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 420     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 421     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 422     real             velec,felec,velecsum,facel,crf,krf,krf2;
 423     real             *charge;
 424     int              nvdwtype;
 425     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 426     int              *vdwtype;
 427     real             *vdwparam;
 428
 429     x                = xx[0];
 430     f                = ff[0];
 431
 432     nri              = nlist->nri;
 433     iinr             = nlist->iinr;
 434     jindex           = nlist->jindex;
 435     jjnr             = nlist->jjnr;
 436     shiftidx         = nlist->shift;
 437     gid              = nlist->gid;
 438     shiftvec         = fr->shift_vec[0];
 439     fshift           = fr->fshift[0];
 440     facel            = fr->epsfac;
 441     charge           = mdatoms->chargeA;
 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      = 3*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             rinv00           = gmx_invsqrt(rsq00);
 533             rinv10           = gmx_invsqrt(rsq10);
 534             rinv20           = gmx_invsqrt(rsq20);
 535             rinv30           = gmx_invsqrt(rsq30);
 536
 537             rinvsq00         = rinv00*rinv00;
 538             rinvsq10         = rinv10*rinv10;
 539             rinvsq20         = rinv20*rinv20;
 540             rinvsq30         = rinv30*rinv30;
 541
 542             /* Load parameters for j particles */
 543             jq0              = charge[jnr+0];
 544             vdwjidx0         = 3*vdwtype[jnr+0];
 545
 546             /**************************
 547              * CALCULATE INTERACTIONS *
 548              **************************/
 549
 550             r00              = rsq00*rinv00;
 551
 552             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 553             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 554             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 555
 556             /* BUCKINGHAM DISPERSION/REPULSION */
 557             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 558             vvdw6            = c6_00*rinvsix;
 559             br               = cexp2_00*r00;
 560             vvdwexp          = cexp1_00*exp(-br);
 561             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 562
 563             fscal            = fvdw;
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = fscal*dx00;
 567             ty               = fscal*dy00;
 568             tz               = fscal*dz00;
 569
 570             /* Update vectorial force */
 571             fix0            += tx;
 572             fiy0            += ty;
 573             fiz0            += tz;
 574             f[j_coord_offset+DIM*0+XX] -= tx;
 575             f[j_coord_offset+DIM*0+YY] -= ty;
 576             f[j_coord_offset+DIM*0+ZZ] -= tz;
 577
 578             /**************************
 579              * CALCULATE INTERACTIONS *
 580              **************************/
 581
 582             qq10             = iq1*jq0;
 583
 584             /* COULOMB ELECTROSTATICS */
 585             velec            = qq10*rinv10;
 586             felec            = velec*rinvsq10;
 587
 588             fscal            = felec;
 589
 590             /* Calculate temporary vectorial force */
 591             tx               = fscal*dx10;
 592             ty               = fscal*dy10;
 593             tz               = fscal*dz10;
 594
 595             /* Update vectorial force */
 596             fix1            += tx;
 597             fiy1            += ty;
 598             fiz1            += tz;
 599             f[j_coord_offset+DIM*0+XX] -= tx;
 600             f[j_coord_offset+DIM*0+YY] -= ty;
 601             f[j_coord_offset+DIM*0+ZZ] -= tz;
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             qq20             = iq2*jq0;
 608
 609             /* COULOMB ELECTROSTATICS */
 610             velec            = qq20*rinv20;
 611             felec            = velec*rinvsq20;
 612
 613             fscal            = felec;
 614
 615             /* Calculate temporary vectorial force */
 616             tx               = fscal*dx20;
 617             ty               = fscal*dy20;
 618             tz               = fscal*dz20;
 619
 620             /* Update vectorial force */
 621             fix2            += tx;
 622             fiy2            += ty;
 623             fiz2            += tz;
 624             f[j_coord_offset+DIM*0+XX] -= tx;
 625             f[j_coord_offset+DIM*0+YY] -= ty;
 626             f[j_coord_offset+DIM*0+ZZ] -= tz;
 627
 628             /**************************
 629              * CALCULATE INTERACTIONS *
 630              **************************/
 631
 632             qq30             = iq3*jq0;
 633
 634             /* COULOMB ELECTROSTATICS */
 635             velec            = qq30*rinv30;
 636             felec            = velec*rinvsq30;
 637
 638             fscal            = felec;
 639
 640             /* Calculate temporary vectorial force */
 641             tx               = fscal*dx30;
 642             ty               = fscal*dy30;
 643             tz               = fscal*dz30;
 644
 645             /* Update vectorial force */
 646             fix3            += tx;
 647             fiy3            += ty;
 648             fiz3            += tz;
 649             f[j_coord_offset+DIM*0+XX] -= tx;
 650             f[j_coord_offset+DIM*0+YY] -= ty;
 651             f[j_coord_offset+DIM*0+ZZ] -= tz;
 652
 653             /* Inner loop uses 139 flops */
 654         }
 655         /* End of innermost loop */
 656
 657         tx = ty = tz = 0;
 658         f[i_coord_offset+DIM*0+XX] += fix0;
 659         f[i_coord_offset+DIM*0+YY] += fiy0;
 660         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 661         tx                         += fix0;
 662         ty                         += fiy0;
 663         tz                         += fiz0;
 664         f[i_coord_offset+DIM*1+XX] += fix1;
 665         f[i_coord_offset+DIM*1+YY] += fiy1;
 666         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 667         tx                         += fix1;
 668         ty                         += fiy1;
 669         tz                         += fiz1;
 670         f[i_coord_offset+DIM*2+XX] += fix2;
 671         f[i_coord_offset+DIM*2+YY] += fiy2;
 672         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 673         tx                         += fix2;
 674         ty                         += fiy2;
 675         tz                         += fiz2;
 676         f[i_coord_offset+DIM*3+XX] += fix3;
 677         f[i_coord_offset+DIM*3+YY] += fiy3;
 678         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 679         tx                         += fix3;
 680         ty                         += fiy3;
 681         tz                         += fiz3;
 682         fshift[i_shift_offset+XX]  += tx;
 683         fshift[i_shift_offset+YY]  += ty;
 684         fshift[i_shift_offset+ZZ]  += tz;
 685
 686         /* Increment number of inner iterations */
 687         inneriter                  += j_index_end - j_index_start;
 688
 689         /* Outer loop uses 39 flops */
 690     }
 691
 692     /* Increment number of outer iterations */
 693     outeriter        += nri;
 694
 695     /* Update outer/inner flops */
 696
 697     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);
 698 }