src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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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  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_ElecRF_VdwBham_GeomW4P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_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     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      = 3*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             rinv00           = gmx_invsqrt(rsq00);
 202             rinv10           = gmx_invsqrt(rsq10);
 203             rinv20           = gmx_invsqrt(rsq20);
 204             rinv30           = gmx_invsqrt(rsq30);
 205
 206             rinvsq00         = rinv00*rinv00;
 207             rinvsq10         = rinv10*rinv10;
 208             rinvsq20         = rinv20*rinv20;
 209             rinvsq30         = rinv30*rinv30;
 210
 211             /* Load parameters for j particles */
 212             jq0              = charge[jnr+0];
 213             vdwjidx0         = 3*vdwtype[jnr+0];
 214
 215             /**************************
 216              * CALCULATE INTERACTIONS *
 217              **************************/
 218
 219             r00              = rsq00*rinv00;
 220
 221             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 222             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 223             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 224
 225             /* BUCKINGHAM DISPERSION/REPULSION */
 226             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 227             vvdw6            = c6_00*rinvsix;
 228             br               = cexp2_00*r00;
 229             vvdwexp          = cexp1_00*exp(-br);
 230             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 231             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 232
 233             /* Update potential sums from outer loop */
 234             vvdwsum         += vvdw;
 235
 236             fscal            = fvdw;
 237
 238             /* Calculate temporary vectorial force */
 239             tx               = fscal*dx00;
 240             ty               = fscal*dy00;
 241             tz               = fscal*dz00;
 242
 243             /* Update vectorial force */
 244             fix0            += tx;
 245             fiy0            += ty;
 246             fiz0            += tz;
 247             f[j_coord_offset+DIM*0+XX] -= tx;
 248             f[j_coord_offset+DIM*0+YY] -= ty;
 249             f[j_coord_offset+DIM*0+ZZ] -= tz;
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             qq10             = iq1*jq0;
 256
 257             /* REACTION-FIELD ELECTROSTATICS */
 258             velec            = qq10*(rinv10+krf*rsq10-crf);
 259             felec            = qq10*(rinv10*rinvsq10-krf2);
 260
 261             /* Update potential sums from outer loop */
 262             velecsum        += velec;
 263
 264             fscal            = felec;
 265
 266             /* Calculate temporary vectorial force */
 267             tx               = fscal*dx10;
 268             ty               = fscal*dy10;
 269             tz               = fscal*dz10;
 270
 271             /* Update vectorial force */
 272             fix1            += tx;
 273             fiy1            += ty;
 274             fiz1            += tz;
 275             f[j_coord_offset+DIM*0+XX] -= tx;
 276             f[j_coord_offset+DIM*0+YY] -= ty;
 277             f[j_coord_offset+DIM*0+ZZ] -= tz;
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             qq20             = iq2*jq0;
 284
 285             /* REACTION-FIELD ELECTROSTATICS */
 286             velec            = qq20*(rinv20+krf*rsq20-crf);
 287             felec            = qq20*(rinv20*rinvsq20-krf2);
 288
 289             /* Update potential sums from outer loop */
 290             velecsum        += velec;
 291
 292             fscal            = felec;
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = fscal*dx20;
 296             ty               = fscal*dy20;
 297             tz               = fscal*dz20;
 298
 299             /* Update vectorial force */
 300             fix2            += tx;
 301             fiy2            += ty;
 302             fiz2            += tz;
 303             f[j_coord_offset+DIM*0+XX] -= tx;
 304             f[j_coord_offset+DIM*0+YY] -= ty;
 305             f[j_coord_offset+DIM*0+ZZ] -= tz;
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             qq30             = iq3*jq0;
 312
 313             /* REACTION-FIELD ELECTROSTATICS */
 314             velec            = qq30*(rinv30+krf*rsq30-crf);
 315             felec            = qq30*(rinv30*rinvsq30-krf2);
 316
 317             /* Update potential sums from outer loop */
 318             velecsum        += velec;
 319
 320             fscal            = felec;
 321
 322             /* Calculate temporary vectorial force */
 323             tx               = fscal*dx30;
 324             ty               = fscal*dy30;
 325             tz               = fscal*dz30;
 326
 327             /* Update vectorial force */
 328             fix3            += tx;
 329             fiy3            += ty;
 330             fiz3            += tz;
 331             f[j_coord_offset+DIM*0+XX] -= tx;
 332             f[j_coord_offset+DIM*0+YY] -= ty;
 333             f[j_coord_offset+DIM*0+ZZ] -= tz;
 334
 335             /* Inner loop uses 157 flops */
 336         }
 337         /* End of innermost loop */
 338
 339         tx = ty = tz = 0;
 340         f[i_coord_offset+DIM*0+XX] += fix0;
 341         f[i_coord_offset+DIM*0+YY] += fiy0;
 342         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 343         tx                         += fix0;
 344         ty                         += fiy0;
 345         tz                         += fiz0;
 346         f[i_coord_offset+DIM*1+XX] += fix1;
 347         f[i_coord_offset+DIM*1+YY] += fiy1;
 348         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 349         tx                         += fix1;
 350         ty                         += fiy1;
 351         tz                         += fiz1;
 352         f[i_coord_offset+DIM*2+XX] += fix2;
 353         f[i_coord_offset+DIM*2+YY] += fiy2;
 354         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 355         tx                         += fix2;
 356         ty                         += fiy2;
 357         tz                         += fiz2;
 358         f[i_coord_offset+DIM*3+XX] += fix3;
 359         f[i_coord_offset+DIM*3+YY] += fiy3;
 360         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 361         tx                         += fix3;
 362         ty                         += fiy3;
 363         tz                         += fiz3;
 364         fshift[i_shift_offset+XX]  += tx;
 365         fshift[i_shift_offset+YY]  += ty;
 366         fshift[i_shift_offset+ZZ]  += tz;
 367
 368         ggid                        = gid[iidx];
 369         /* Update potential energies */
 370         kernel_data->energygrp_elec[ggid] += velecsum;
 371         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 372
 373         /* Increment number of inner iterations */
 374         inneriter                  += j_index_end - j_index_start;
 375
 376         /* Outer loop uses 41 flops */
 377     }
 378
 379     /* Increment number of outer iterations */
 380     outeriter        += nri;
 381
 382     /* Update outer/inner flops */
 383
 384     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*157);
 385 }
 386 /*
 387  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4P1_F_c
 388  * Electrostatics interaction: ReactionField
 389  * VdW interaction:            Buckingham
 390  * Geometry:                   Water4-Particle
 391  * Calculate force/pot:        Force
 392  */
 393 void
 394 nb_kernel_ElecRF_VdwBham_GeomW4P1_F_c
 395                     (t_nblist                    * gmx_restrict       nlist,
 396                      rvec                        * gmx_restrict          xx,
 397                      rvec                        * gmx_restrict          ff,
 398                      t_forcerec                  * gmx_restrict          fr,
 399                      t_mdatoms                   * gmx_restrict     mdatoms,
 400                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 401                      t_nrnb                      * gmx_restrict        nrnb)
 402 {
 403     int              i_shift_offset,i_coord_offset,j_coord_offset;
 404     int              j_index_start,j_index_end;
 405     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 406     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 407     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 408     real             *shiftvec,*fshift,*x,*f;
 409     int              vdwioffset0;
 410     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 411     int              vdwioffset1;
 412     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 413     int              vdwioffset2;
 414     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 415     int              vdwioffset3;
 416     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 417     int              vdwjidx0;
 418     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 419     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 420     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 421     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 422     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 423     real             velec,felec,velecsum,facel,crf,krf,krf2;
 424     real             *charge;
 425     int              nvdwtype;
 426     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 427     int              *vdwtype;
 428     real             *vdwparam;
 429
 430     x                = xx[0];
 431     f                = ff[0];
 432
 433     nri              = nlist->nri;
 434     iinr             = nlist->iinr;
 435     jindex           = nlist->jindex;
 436     jjnr             = nlist->jjnr;
 437     shiftidx         = nlist->shift;
 438     gid              = nlist->gid;
 439     shiftvec         = fr->shift_vec[0];
 440     fshift           = fr->fshift[0];
 441     facel            = fr->epsfac;
 442     charge           = mdatoms->chargeA;
 443     krf              = fr->ic->k_rf;
 444     krf2             = krf*2.0;
 445     crf              = fr->ic->c_rf;
 446     nvdwtype         = fr->ntype;
 447     vdwparam         = fr->nbfp;
 448     vdwtype          = mdatoms->typeA;
 449
 450     /* Setup water-specific parameters */
 451     inr              = nlist->iinr[0];
 452     iq1              = facel*charge[inr+1];
 453     iq2              = facel*charge[inr+2];
 454     iq3              = facel*charge[inr+3];
 455     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 456
 457     outeriter        = 0;
 458     inneriter        = 0;
 459
 460     /* Start outer loop over neighborlists */
 461     for(iidx=0; iidx<nri; iidx++)
 462     {
 463         /* Load shift vector for this list */
 464         i_shift_offset   = DIM*shiftidx[iidx];
 465         shX              = shiftvec[i_shift_offset+XX];
 466         shY              = shiftvec[i_shift_offset+YY];
 467         shZ              = shiftvec[i_shift_offset+ZZ];
 468
 469         /* Load limits for loop over neighbors */
 470         j_index_start    = jindex[iidx];
 471         j_index_end      = jindex[iidx+1];
 472
 473         /* Get outer coordinate index */
 474         inr              = iinr[iidx];
 475         i_coord_offset   = DIM*inr;
 476
 477         /* Load i particle coords and add shift vector */
 478         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 479         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 480         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 481         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 482         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 483         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 484         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 485         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 486         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 487         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 488         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 489         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 490
 491         fix0             = 0.0;
 492         fiy0             = 0.0;
 493         fiz0             = 0.0;
 494         fix1             = 0.0;
 495         fiy1             = 0.0;
 496         fiz1             = 0.0;
 497         fix2             = 0.0;
 498         fiy2             = 0.0;
 499         fiz2             = 0.0;
 500         fix3             = 0.0;
 501         fiy3             = 0.0;
 502         fiz3             = 0.0;
 503
 504         /* Start inner kernel loop */
 505         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 506         {
 507             /* Get j neighbor index, and coordinate index */
 508             jnr              = jjnr[jidx];
 509             j_coord_offset   = DIM*jnr;
 510
 511             /* load j atom coordinates */
 512             jx0              = x[j_coord_offset+DIM*0+XX];
 513             jy0              = x[j_coord_offset+DIM*0+YY];
 514             jz0              = x[j_coord_offset+DIM*0+ZZ];
 515
 516             /* Calculate displacement vector */
 517             dx00             = ix0 - jx0;
 518             dy00             = iy0 - jy0;
 519             dz00             = iz0 - jz0;
 520             dx10             = ix1 - jx0;
 521             dy10             = iy1 - jy0;
 522             dz10             = iz1 - jz0;
 523             dx20             = ix2 - jx0;
 524             dy20             = iy2 - jy0;
 525             dz20             = iz2 - jz0;
 526             dx30             = ix3 - jx0;
 527             dy30             = iy3 - jy0;
 528             dz30             = iz3 - jz0;
 529
 530             /* Calculate squared distance and things based on it */
 531             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 532             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 533             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 534             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 535
 536             rinv00           = gmx_invsqrt(rsq00);
 537             rinv10           = gmx_invsqrt(rsq10);
 538             rinv20           = gmx_invsqrt(rsq20);
 539             rinv30           = gmx_invsqrt(rsq30);
 540
 541             rinvsq00         = rinv00*rinv00;
 542             rinvsq10         = rinv10*rinv10;
 543             rinvsq20         = rinv20*rinv20;
 544             rinvsq30         = rinv30*rinv30;
 545
 546             /* Load parameters for j particles */
 547             jq0              = charge[jnr+0];
 548             vdwjidx0         = 3*vdwtype[jnr+0];
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             r00              = rsq00*rinv00;
 555
 556             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 557             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 558             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 559
 560             /* BUCKINGHAM DISPERSION/REPULSION */
 561             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 562             vvdw6            = c6_00*rinvsix;
 563             br               = cexp2_00*r00;
 564             vvdwexp          = cexp1_00*exp(-br);
 565             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 566
 567             fscal            = fvdw;
 568
 569             /* Calculate temporary vectorial force */
 570             tx               = fscal*dx00;
 571             ty               = fscal*dy00;
 572             tz               = fscal*dz00;
 573
 574             /* Update vectorial force */
 575             fix0            += tx;
 576             fiy0            += ty;
 577             fiz0            += tz;
 578             f[j_coord_offset+DIM*0+XX] -= tx;
 579             f[j_coord_offset+DIM*0+YY] -= ty;
 580             f[j_coord_offset+DIM*0+ZZ] -= tz;
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             qq10             = iq1*jq0;
 587
 588             /* REACTION-FIELD ELECTROSTATICS */
 589             felec            = qq10*(rinv10*rinvsq10-krf2);
 590
 591             fscal            = felec;
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = fscal*dx10;
 595             ty               = fscal*dy10;
 596             tz               = fscal*dz10;
 597
 598             /* Update vectorial force */
 599             fix1            += tx;
 600             fiy1            += ty;
 601             fiz1            += tz;
 602             f[j_coord_offset+DIM*0+XX] -= tx;
 603             f[j_coord_offset+DIM*0+YY] -= ty;
 604             f[j_coord_offset+DIM*0+ZZ] -= tz;
 605
 606             /**************************
 607              * CALCULATE INTERACTIONS *
 608              **************************/
 609
 610             qq20             = iq2*jq0;
 611
 612             /* REACTION-FIELD ELECTROSTATICS */
 613             felec            = qq20*(rinv20*rinvsq20-krf2);
 614
 615             fscal            = felec;
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = fscal*dx20;
 619             ty               = fscal*dy20;
 620             tz               = fscal*dz20;
 621
 622             /* Update vectorial force */
 623             fix2            += tx;
 624             fiy2            += ty;
 625             fiz2            += tz;
 626             f[j_coord_offset+DIM*0+XX] -= tx;
 627             f[j_coord_offset+DIM*0+YY] -= ty;
 628             f[j_coord_offset+DIM*0+ZZ] -= tz;
 629
 630             /**************************
 631              * CALCULATE INTERACTIONS *
 632              **************************/
 633
 634             qq30             = iq3*jq0;
 635
 636             /* REACTION-FIELD ELECTROSTATICS */
 637             felec            = qq30*(rinv30*rinvsq30-krf2);
 638
 639             fscal            = felec;
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = fscal*dx30;
 643             ty               = fscal*dy30;
 644             tz               = fscal*dz30;
 645
 646             /* Update vectorial force */
 647             fix3            += tx;
 648             fiy3            += ty;
 649             fiz3            += tz;
 650             f[j_coord_offset+DIM*0+XX] -= tx;
 651             f[j_coord_offset+DIM*0+YY] -= ty;
 652             f[j_coord_offset+DIM*0+ZZ] -= tz;
 653
 654             /* Inner loop uses 139 flops */
 655         }
 656         /* End of innermost loop */
 657
 658         tx = ty = tz = 0;
 659         f[i_coord_offset+DIM*0+XX] += fix0;
 660         f[i_coord_offset+DIM*0+YY] += fiy0;
 661         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 662         tx                         += fix0;
 663         ty                         += fiy0;
 664         tz                         += fiz0;
 665         f[i_coord_offset+DIM*1+XX] += fix1;
 666         f[i_coord_offset+DIM*1+YY] += fiy1;
 667         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 668         tx                         += fix1;
 669         ty                         += fiy1;
 670         tz                         += fiz1;
 671         f[i_coord_offset+DIM*2+XX] += fix2;
 672         f[i_coord_offset+DIM*2+YY] += fiy2;
 673         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 674         tx                         += fix2;
 675         ty                         += fiy2;
 676         tz                         += fiz2;
 677         f[i_coord_offset+DIM*3+XX] += fix3;
 678         f[i_coord_offset+DIM*3+YY] += fiy3;
 679         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 680         tx                         += fix3;
 681         ty                         += fiy3;
 682         tz                         += fiz3;
 683         fshift[i_shift_offset+XX]  += tx;
 684         fshift[i_shift_offset+YY]  += ty;
 685         fshift[i_shift_offset+ZZ]  += tz;
 686
 687         /* Increment number of inner iterations */
 688         inneriter                  += j_index_end - j_index_start;
 689
 690         /* Outer loop uses 39 flops */
 691     }
 692
 693     /* Increment number of outer iterations */
 694     outeriter        += nri;
 695
 696     /* Update outer/inner flops */
 697
 698     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);
 699 }