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) 2012,2013,2014, 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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4P1_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_VdwBham_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     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq1              = facel*charge[inr+1];
 111     iq2              = facel*charge[inr+2];
 112     iq3              = facel*charge[inr+3];
 113     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 114
 115     outeriter        = 0;
 116     inneriter        = 0;
 117
 118     /* Start outer loop over neighborlists */
 119     for(iidx=0; iidx<nri; iidx++)
 120     {
 121         /* Load shift vector for this list */
 122         i_shift_offset   = DIM*shiftidx[iidx];
 123         shX              = shiftvec[i_shift_offset+XX];
 124         shY              = shiftvec[i_shift_offset+YY];
 125         shZ              = shiftvec[i_shift_offset+ZZ];
 126
 127         /* Load limits for loop over neighbors */
 128         j_index_start    = jindex[iidx];
 129         j_index_end      = jindex[iidx+1];
 130
 131         /* Get outer coordinate index */
 132         inr              = iinr[iidx];
 133         i_coord_offset   = DIM*inr;
 134
 135         /* Load i particle coords and add shift vector */
 136         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 137         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 138         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 139         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 140         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 141         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 142         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 143         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 144         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 145         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 146         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 147         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 148
 149         fix0             = 0.0;
 150         fiy0             = 0.0;
 151         fiz0             = 0.0;
 152         fix1             = 0.0;
 153         fiy1             = 0.0;
 154         fiz1             = 0.0;
 155         fix2             = 0.0;
 156         fiy2             = 0.0;
 157         fiz2             = 0.0;
 158         fix3             = 0.0;
 159         fiy3             = 0.0;
 160         fiz3             = 0.0;
 161
 162         /* Reset potential sums */
 163         velecsum         = 0.0;
 164         vvdwsum          = 0.0;
 165
 166         /* Start inner kernel loop */
 167         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 168         {
 169             /* Get j neighbor index, and coordinate index */
 170             jnr              = jjnr[jidx];
 171             j_coord_offset   = DIM*jnr;
 172
 173             /* load j atom coordinates */
 174             jx0              = x[j_coord_offset+DIM*0+XX];
 175             jy0              = x[j_coord_offset+DIM*0+YY];
 176             jz0              = x[j_coord_offset+DIM*0+ZZ];
 177
 178             /* Calculate displacement vector */
 179             dx00             = ix0 - jx0;
 180             dy00             = iy0 - jy0;
 181             dz00             = iz0 - jz0;
 182             dx10             = ix1 - jx0;
 183             dy10             = iy1 - jy0;
 184             dz10             = iz1 - jz0;
 185             dx20             = ix2 - jx0;
 186             dy20             = iy2 - jy0;
 187             dz20             = iz2 - jz0;
 188             dx30             = ix3 - jx0;
 189             dy30             = iy3 - jy0;
 190             dz30             = iz3 - jz0;
 191
 192             /* Calculate squared distance and things based on it */
 193             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 194             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 195             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 196             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 197
 198             rinv00           = gmx_invsqrt(rsq00);
 199             rinv10           = gmx_invsqrt(rsq10);
 200             rinv20           = gmx_invsqrt(rsq20);
 201             rinv30           = gmx_invsqrt(rsq30);
 202
 203             rinvsq00         = rinv00*rinv00;
 204             rinvsq10         = rinv10*rinv10;
 205             rinvsq20         = rinv20*rinv20;
 206             rinvsq30         = rinv30*rinv30;
 207
 208             /* Load parameters for j particles */
 209             jq0              = charge[jnr+0];
 210             vdwjidx0         = 3*vdwtype[jnr+0];
 211
 212             /**************************
 213              * CALCULATE INTERACTIONS *
 214              **************************/
 215
 216             r00              = rsq00*rinv00;
 217
 218             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 219             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 220             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 221
 222             /* BUCKINGHAM DISPERSION/REPULSION */
 223             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 224             vvdw6            = c6_00*rinvsix;
 225             br               = cexp2_00*r00;
 226             vvdwexp          = cexp1_00*exp(-br);
 227             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 228             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 229
 230             /* Update potential sums from outer loop */
 231             vvdwsum         += vvdw;
 232
 233             fscal            = fvdw;
 234
 235             /* Calculate temporary vectorial force */
 236             tx               = fscal*dx00;
 237             ty               = fscal*dy00;
 238             tz               = fscal*dz00;
 239
 240             /* Update vectorial force */
 241             fix0            += tx;
 242             fiy0            += ty;
 243             fiz0            += tz;
 244             f[j_coord_offset+DIM*0+XX] -= tx;
 245             f[j_coord_offset+DIM*0+YY] -= ty;
 246             f[j_coord_offset+DIM*0+ZZ] -= tz;
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             qq10             = iq1*jq0;
 253
 254             /* COULOMB ELECTROSTATICS */
 255             velec            = qq10*rinv10;
 256             felec            = velec*rinvsq10;
 257
 258             /* Update potential sums from outer loop */
 259             velecsum        += velec;
 260
 261             fscal            = felec;
 262
 263             /* Calculate temporary vectorial force */
 264             tx               = fscal*dx10;
 265             ty               = fscal*dy10;
 266             tz               = fscal*dz10;
 267
 268             /* Update vectorial force */
 269             fix1            += tx;
 270             fiy1            += ty;
 271             fiz1            += tz;
 272             f[j_coord_offset+DIM*0+XX] -= tx;
 273             f[j_coord_offset+DIM*0+YY] -= ty;
 274             f[j_coord_offset+DIM*0+ZZ] -= tz;
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             qq20             = iq2*jq0;
 281
 282             /* COULOMB ELECTROSTATICS */
 283             velec            = qq20*rinv20;
 284             felec            = velec*rinvsq20;
 285
 286             /* Update potential sums from outer loop */
 287             velecsum        += velec;
 288
 289             fscal            = felec;
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = fscal*dx20;
 293             ty               = fscal*dy20;
 294             tz               = fscal*dz20;
 295
 296             /* Update vectorial force */
 297             fix2            += tx;
 298             fiy2            += ty;
 299             fiz2            += tz;
 300             f[j_coord_offset+DIM*0+XX] -= tx;
 301             f[j_coord_offset+DIM*0+YY] -= ty;
 302             f[j_coord_offset+DIM*0+ZZ] -= tz;
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             qq30             = iq3*jq0;
 309
 310             /* COULOMB ELECTROSTATICS */
 311             velec            = qq30*rinv30;
 312             felec            = velec*rinvsq30;
 313
 314             /* Update potential sums from outer loop */
 315             velecsum        += velec;
 316
 317             fscal            = felec;
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = fscal*dx30;
 321             ty               = fscal*dy30;
 322             tz               = fscal*dz30;
 323
 324             /* Update vectorial force */
 325             fix3            += tx;
 326             fiy3            += ty;
 327             fiz3            += tz;
 328             f[j_coord_offset+DIM*0+XX] -= tx;
 329             f[j_coord_offset+DIM*0+YY] -= ty;
 330             f[j_coord_offset+DIM*0+ZZ] -= tz;
 331
 332             /* Inner loop uses 145 flops */
 333         }
 334         /* End of innermost loop */
 335
 336         tx = ty = tz = 0;
 337         f[i_coord_offset+DIM*0+XX] += fix0;
 338         f[i_coord_offset+DIM*0+YY] += fiy0;
 339         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 340         tx                         += fix0;
 341         ty                         += fiy0;
 342         tz                         += fiz0;
 343         f[i_coord_offset+DIM*1+XX] += fix1;
 344         f[i_coord_offset+DIM*1+YY] += fiy1;
 345         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 346         tx                         += fix1;
 347         ty                         += fiy1;
 348         tz                         += fiz1;
 349         f[i_coord_offset+DIM*2+XX] += fix2;
 350         f[i_coord_offset+DIM*2+YY] += fiy2;
 351         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 352         tx                         += fix2;
 353         ty                         += fiy2;
 354         tz                         += fiz2;
 355         f[i_coord_offset+DIM*3+XX] += fix3;
 356         f[i_coord_offset+DIM*3+YY] += fiy3;
 357         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 358         tx                         += fix3;
 359         ty                         += fiy3;
 360         tz                         += fiz3;
 361         fshift[i_shift_offset+XX]  += tx;
 362         fshift[i_shift_offset+YY]  += ty;
 363         fshift[i_shift_offset+ZZ]  += tz;
 364
 365         ggid                        = gid[iidx];
 366         /* Update potential energies */
 367         kernel_data->energygrp_elec[ggid] += velecsum;
 368         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 369
 370         /* Increment number of inner iterations */
 371         inneriter                  += j_index_end - j_index_start;
 372
 373         /* Outer loop uses 41 flops */
 374     }
 375
 376     /* Increment number of outer iterations */
 377     outeriter        += nri;
 378
 379     /* Update outer/inner flops */
 380
 381     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*145);
 382 }
 383 /*
 384  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4P1_F_c
 385  * Electrostatics interaction: Coulomb
 386  * VdW interaction:            Buckingham
 387  * Geometry:                   Water4-Particle
 388  * Calculate force/pot:        Force
 389  */
 390 void
 391 nb_kernel_ElecCoul_VdwBham_GeomW4P1_F_c
 392                     (t_nblist                    * gmx_restrict       nlist,
 393                      rvec                        * gmx_restrict          xx,
 394                      rvec                        * gmx_restrict          ff,
 395                      t_forcerec                  * gmx_restrict          fr,
 396                      t_mdatoms                   * gmx_restrict     mdatoms,
 397                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 398                      t_nrnb                      * gmx_restrict        nrnb)
 399 {
 400     int              i_shift_offset,i_coord_offset,j_coord_offset;
 401     int              j_index_start,j_index_end;
 402     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 403     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 404     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 405     real             *shiftvec,*fshift,*x,*f;
 406     int              vdwioffset0;
 407     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 408     int              vdwioffset1;
 409     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 410     int              vdwioffset2;
 411     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 412     int              vdwioffset3;
 413     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 414     int              vdwjidx0;
 415     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 416     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 417     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 418     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 419     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 420     real             velec,felec,velecsum,facel,crf,krf,krf2;
 421     real             *charge;
 422     int              nvdwtype;
 423     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 424     int              *vdwtype;
 425     real             *vdwparam;
 426
 427     x                = xx[0];
 428     f                = ff[0];
 429
 430     nri              = nlist->nri;
 431     iinr             = nlist->iinr;
 432     jindex           = nlist->jindex;
 433     jjnr             = nlist->jjnr;
 434     shiftidx         = nlist->shift;
 435     gid              = nlist->gid;
 436     shiftvec         = fr->shift_vec[0];
 437     fshift           = fr->fshift[0];
 438     facel            = fr->epsfac;
 439     charge           = mdatoms->chargeA;
 440     nvdwtype         = fr->ntype;
 441     vdwparam         = fr->nbfp;
 442     vdwtype          = mdatoms->typeA;
 443
 444     /* Setup water-specific parameters */
 445     inr              = nlist->iinr[0];
 446     iq1              = facel*charge[inr+1];
 447     iq2              = facel*charge[inr+2];
 448     iq3              = facel*charge[inr+3];
 449     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 450
 451     outeriter        = 0;
 452     inneriter        = 0;
 453
 454     /* Start outer loop over neighborlists */
 455     for(iidx=0; iidx<nri; iidx++)
 456     {
 457         /* Load shift vector for this list */
 458         i_shift_offset   = DIM*shiftidx[iidx];
 459         shX              = shiftvec[i_shift_offset+XX];
 460         shY              = shiftvec[i_shift_offset+YY];
 461         shZ              = shiftvec[i_shift_offset+ZZ];
 462
 463         /* Load limits for loop over neighbors */
 464         j_index_start    = jindex[iidx];
 465         j_index_end      = jindex[iidx+1];
 466
 467         /* Get outer coordinate index */
 468         inr              = iinr[iidx];
 469         i_coord_offset   = DIM*inr;
 470
 471         /* Load i particle coords and add shift vector */
 472         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 473         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 474         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 475         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 476         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 477         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 478         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 479         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 480         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 481         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 482         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 483         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 484
 485         fix0             = 0.0;
 486         fiy0             = 0.0;
 487         fiz0             = 0.0;
 488         fix1             = 0.0;
 489         fiy1             = 0.0;
 490         fiz1             = 0.0;
 491         fix2             = 0.0;
 492         fiy2             = 0.0;
 493         fiz2             = 0.0;
 494         fix3             = 0.0;
 495         fiy3             = 0.0;
 496         fiz3             = 0.0;
 497
 498         /* Start inner kernel loop */
 499         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 500         {
 501             /* Get j neighbor index, and coordinate index */
 502             jnr              = jjnr[jidx];
 503             j_coord_offset   = DIM*jnr;
 504
 505             /* load j atom coordinates */
 506             jx0              = x[j_coord_offset+DIM*0+XX];
 507             jy0              = x[j_coord_offset+DIM*0+YY];
 508             jz0              = x[j_coord_offset+DIM*0+ZZ];
 509
 510             /* Calculate displacement vector */
 511             dx00             = ix0 - jx0;
 512             dy00             = iy0 - jy0;
 513             dz00             = iz0 - jz0;
 514             dx10             = ix1 - jx0;
 515             dy10             = iy1 - jy0;
 516             dz10             = iz1 - jz0;
 517             dx20             = ix2 - jx0;
 518             dy20             = iy2 - jy0;
 519             dz20             = iz2 - jz0;
 520             dx30             = ix3 - jx0;
 521             dy30             = iy3 - jy0;
 522             dz30             = iz3 - jz0;
 523
 524             /* Calculate squared distance and things based on it */
 525             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 526             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 527             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 528             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 529
 530             rinv00           = gmx_invsqrt(rsq00);
 531             rinv10           = gmx_invsqrt(rsq10);
 532             rinv20           = gmx_invsqrt(rsq20);
 533             rinv30           = gmx_invsqrt(rsq30);
 534
 535             rinvsq00         = rinv00*rinv00;
 536             rinvsq10         = rinv10*rinv10;
 537             rinvsq20         = rinv20*rinv20;
 538             rinvsq30         = rinv30*rinv30;
 539
 540             /* Load parameters for j particles */
 541             jq0              = charge[jnr+0];
 542             vdwjidx0         = 3*vdwtype[jnr+0];
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             r00              = rsq00*rinv00;
 549
 550             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 551             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 552             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 553
 554             /* BUCKINGHAM DISPERSION/REPULSION */
 555             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 556             vvdw6            = c6_00*rinvsix;
 557             br               = cexp2_00*r00;
 558             vvdwexp          = cexp1_00*exp(-br);
 559             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 560
 561             fscal            = fvdw;
 562
 563             /* Calculate temporary vectorial force */
 564             tx               = fscal*dx00;
 565             ty               = fscal*dy00;
 566             tz               = fscal*dz00;
 567
 568             /* Update vectorial force */
 569             fix0            += tx;
 570             fiy0            += ty;
 571             fiz0            += tz;
 572             f[j_coord_offset+DIM*0+XX] -= tx;
 573             f[j_coord_offset+DIM*0+YY] -= ty;
 574             f[j_coord_offset+DIM*0+ZZ] -= tz;
 575
 576             /**************************
 577              * CALCULATE INTERACTIONS *
 578              **************************/
 579
 580             qq10             = iq1*jq0;
 581
 582             /* COULOMB ELECTROSTATICS */
 583             velec            = qq10*rinv10;
 584             felec            = velec*rinvsq10;
 585
 586             fscal            = felec;
 587
 588             /* Calculate temporary vectorial force */
 589             tx               = fscal*dx10;
 590             ty               = fscal*dy10;
 591             tz               = fscal*dz10;
 592
 593             /* Update vectorial force */
 594             fix1            += tx;
 595             fiy1            += ty;
 596             fiz1            += tz;
 597             f[j_coord_offset+DIM*0+XX] -= tx;
 598             f[j_coord_offset+DIM*0+YY] -= ty;
 599             f[j_coord_offset+DIM*0+ZZ] -= tz;
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             qq20             = iq2*jq0;
 606
 607             /* COULOMB ELECTROSTATICS */
 608             velec            = qq20*rinv20;
 609             felec            = velec*rinvsq20;
 610
 611             fscal            = felec;
 612
 613             /* Calculate temporary vectorial force */
 614             tx               = fscal*dx20;
 615             ty               = fscal*dy20;
 616             tz               = fscal*dz20;
 617
 618             /* Update vectorial force */
 619             fix2            += tx;
 620             fiy2            += ty;
 621             fiz2            += tz;
 622             f[j_coord_offset+DIM*0+XX] -= tx;
 623             f[j_coord_offset+DIM*0+YY] -= ty;
 624             f[j_coord_offset+DIM*0+ZZ] -= tz;
 625
 626             /**************************
 627              * CALCULATE INTERACTIONS *
 628              **************************/
 629
 630             qq30             = iq3*jq0;
 631
 632             /* COULOMB ELECTROSTATICS */
 633             velec            = qq30*rinv30;
 634             felec            = velec*rinvsq30;
 635
 636             fscal            = felec;
 637
 638             /* Calculate temporary vectorial force */
 639             tx               = fscal*dx30;
 640             ty               = fscal*dy30;
 641             tz               = fscal*dz30;
 642
 643             /* Update vectorial force */
 644             fix3            += tx;
 645             fiy3            += ty;
 646             fiz3            += tz;
 647             f[j_coord_offset+DIM*0+XX] -= tx;
 648             f[j_coord_offset+DIM*0+YY] -= ty;
 649             f[j_coord_offset+DIM*0+ZZ] -= tz;
 650
 651             /* Inner loop uses 139 flops */
 652         }
 653         /* End of innermost loop */
 654
 655         tx = ty = tz = 0;
 656         f[i_coord_offset+DIM*0+XX] += fix0;
 657         f[i_coord_offset+DIM*0+YY] += fiy0;
 658         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 659         tx                         += fix0;
 660         ty                         += fiy0;
 661         tz                         += fiz0;
 662         f[i_coord_offset+DIM*1+XX] += fix1;
 663         f[i_coord_offset+DIM*1+YY] += fiy1;
 664         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 665         tx                         += fix1;
 666         ty                         += fiy1;
 667         tz                         += fiz1;
 668         f[i_coord_offset+DIM*2+XX] += fix2;
 669         f[i_coord_offset+DIM*2+YY] += fiy2;
 670         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 671         tx                         += fix2;
 672         ty                         += fiy2;
 673         tz                         += fiz2;
 674         f[i_coord_offset+DIM*3+XX] += fix3;
 675         f[i_coord_offset+DIM*3+YY] += fiy3;
 676         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 677         tx                         += fix3;
 678         ty                         += fiy3;
 679         tz                         += fiz3;
 680         fshift[i_shift_offset+XX]  += tx;
 681         fshift[i_shift_offset+YY]  += ty;
 682         fshift[i_shift_offset+ZZ]  += tz;
 683
 684         /* Increment number of inner iterations */
 685         inneriter                  += j_index_end - j_index_start;
 686
 687         /* Outer loop uses 39 flops */
 688     }
 689
 690     /* Increment number of outer iterations */
 691     outeriter        += nri;
 692
 693     /* Update outer/inner flops */
 694
 695     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);
 696 }