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, 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  *
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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_ElecRF_VdwBham_GeomW4P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_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     krf              = fr->ic->k_rf;
 107     krf2             = krf*2.0;
 108     crf              = fr->ic->c_rf;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     /* Setup water-specific parameters */
 114     inr              = nlist->iinr[0];
 115     iq1              = facel*charge[inr+1];
 116     iq2              = facel*charge[inr+2];
 117     iq3              = facel*charge[inr+3];
 118     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128         shX              = shiftvec[i_shift_offset+XX];
 129         shY              = shiftvec[i_shift_offset+YY];
 130         shZ              = shiftvec[i_shift_offset+ZZ];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 142         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 143         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 144         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 145         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 146         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 147         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 148         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 149         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 150         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 151         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 152         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 153
 154         fix0             = 0.0;
 155         fiy0             = 0.0;
 156         fiz0             = 0.0;
 157         fix1             = 0.0;
 158         fiy1             = 0.0;
 159         fiz1             = 0.0;
 160         fix2             = 0.0;
 161         fiy2             = 0.0;
 162         fiz2             = 0.0;
 163         fix3             = 0.0;
 164         fiy3             = 0.0;
 165         fiz3             = 0.0;
 166
 167         /* Reset potential sums */
 168         velecsum         = 0.0;
 169         vvdwsum          = 0.0;
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 173         {
 174             /* Get j neighbor index, and coordinate index */
 175             jnr              = jjnr[jidx];
 176             j_coord_offset   = DIM*jnr;
 177
 178             /* load j atom coordinates */
 179             jx0              = x[j_coord_offset+DIM*0+XX];
 180             jy0              = x[j_coord_offset+DIM*0+YY];
 181             jz0              = x[j_coord_offset+DIM*0+ZZ];
 182
 183             /* Calculate displacement vector */
 184             dx00             = ix0 - jx0;
 185             dy00             = iy0 - jy0;
 186             dz00             = iz0 - jz0;
 187             dx10             = ix1 - jx0;
 188             dy10             = iy1 - jy0;
 189             dz10             = iz1 - jz0;
 190             dx20             = ix2 - jx0;
 191             dy20             = iy2 - jy0;
 192             dz20             = iz2 - jz0;
 193             dx30             = ix3 - jx0;
 194             dy30             = iy3 - jy0;
 195             dz30             = iz3 - jz0;
 196
 197             /* Calculate squared distance and things based on it */
 198             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 199             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 200             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 201             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 202
 203             rinv00           = gmx_invsqrt(rsq00);
 204             rinv10           = gmx_invsqrt(rsq10);
 205             rinv20           = gmx_invsqrt(rsq20);
 206             rinv30           = gmx_invsqrt(rsq30);
 207
 208             rinvsq00         = rinv00*rinv00;
 209             rinvsq10         = rinv10*rinv10;
 210             rinvsq20         = rinv20*rinv20;
 211             rinvsq30         = rinv30*rinv30;
 212
 213             /* Load parameters for j particles */
 214             jq0              = charge[jnr+0];
 215             vdwjidx0         = 3*vdwtype[jnr+0];
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             r00              = rsq00*rinv00;
 222
 223             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 224             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 225             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 226
 227             /* BUCKINGHAM DISPERSION/REPULSION */
 228             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 229             vvdw6            = c6_00*rinvsix;
 230             br               = cexp2_00*r00;
 231             vvdwexp          = cexp1_00*exp(-br);
 232             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 233             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 234
 235             /* Update potential sums from outer loop */
 236             vvdwsum         += vvdw;
 237
 238             fscal            = fvdw;
 239
 240             /* Calculate temporary vectorial force */
 241             tx               = fscal*dx00;
 242             ty               = fscal*dy00;
 243             tz               = fscal*dz00;
 244
 245             /* Update vectorial force */
 246             fix0            += tx;
 247             fiy0            += ty;
 248             fiz0            += tz;
 249             f[j_coord_offset+DIM*0+XX] -= tx;
 250             f[j_coord_offset+DIM*0+YY] -= ty;
 251             f[j_coord_offset+DIM*0+ZZ] -= tz;
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             qq10             = iq1*jq0;
 258
 259             /* REACTION-FIELD ELECTROSTATICS */
 260             velec            = qq10*(rinv10+krf*rsq10-crf);
 261             felec            = qq10*(rinv10*rinvsq10-krf2);
 262
 263             /* Update potential sums from outer loop */
 264             velecsum        += velec;
 265
 266             fscal            = felec;
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = fscal*dx10;
 270             ty               = fscal*dy10;
 271             tz               = fscal*dz10;
 272
 273             /* Update vectorial force */
 274             fix1            += tx;
 275             fiy1            += ty;
 276             fiz1            += tz;
 277             f[j_coord_offset+DIM*0+XX] -= tx;
 278             f[j_coord_offset+DIM*0+YY] -= ty;
 279             f[j_coord_offset+DIM*0+ZZ] -= tz;
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             qq20             = iq2*jq0;
 286
 287             /* REACTION-FIELD ELECTROSTATICS */
 288             velec            = qq20*(rinv20+krf*rsq20-crf);
 289             felec            = qq20*(rinv20*rinvsq20-krf2);
 290
 291             /* Update potential sums from outer loop */
 292             velecsum        += velec;
 293
 294             fscal            = felec;
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = fscal*dx20;
 298             ty               = fscal*dy20;
 299             tz               = fscal*dz20;
 300
 301             /* Update vectorial force */
 302             fix2            += tx;
 303             fiy2            += ty;
 304             fiz2            += tz;
 305             f[j_coord_offset+DIM*0+XX] -= tx;
 306             f[j_coord_offset+DIM*0+YY] -= ty;
 307             f[j_coord_offset+DIM*0+ZZ] -= tz;
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             qq30             = iq3*jq0;
 314
 315             /* REACTION-FIELD ELECTROSTATICS */
 316             velec            = qq30*(rinv30+krf*rsq30-crf);
 317             felec            = qq30*(rinv30*rinvsq30-krf2);
 318
 319             /* Update potential sums from outer loop */
 320             velecsum        += velec;
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = fscal*dx30;
 326             ty               = fscal*dy30;
 327             tz               = fscal*dz30;
 328
 329             /* Update vectorial force */
 330             fix3            += tx;
 331             fiy3            += ty;
 332             fiz3            += tz;
 333             f[j_coord_offset+DIM*0+XX] -= tx;
 334             f[j_coord_offset+DIM*0+YY] -= ty;
 335             f[j_coord_offset+DIM*0+ZZ] -= tz;
 336
 337             /* Inner loop uses 157 flops */
 338         }
 339         /* End of innermost loop */
 340
 341         tx = ty = tz = 0;
 342         f[i_coord_offset+DIM*0+XX] += fix0;
 343         f[i_coord_offset+DIM*0+YY] += fiy0;
 344         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 345         tx                         += fix0;
 346         ty                         += fiy0;
 347         tz                         += fiz0;
 348         f[i_coord_offset+DIM*1+XX] += fix1;
 349         f[i_coord_offset+DIM*1+YY] += fiy1;
 350         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 351         tx                         += fix1;
 352         ty                         += fiy1;
 353         tz                         += fiz1;
 354         f[i_coord_offset+DIM*2+XX] += fix2;
 355         f[i_coord_offset+DIM*2+YY] += fiy2;
 356         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 357         tx                         += fix2;
 358         ty                         += fiy2;
 359         tz                         += fiz2;
 360         f[i_coord_offset+DIM*3+XX] += fix3;
 361         f[i_coord_offset+DIM*3+YY] += fiy3;
 362         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 363         tx                         += fix3;
 364         ty                         += fiy3;
 365         tz                         += fiz3;
 366         fshift[i_shift_offset+XX]  += tx;
 367         fshift[i_shift_offset+YY]  += ty;
 368         fshift[i_shift_offset+ZZ]  += tz;
 369
 370         ggid                        = gid[iidx];
 371         /* Update potential energies */
 372         kernel_data->energygrp_elec[ggid] += velecsum;
 373         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 374
 375         /* Increment number of inner iterations */
 376         inneriter                  += j_index_end - j_index_start;
 377
 378         /* Outer loop uses 41 flops */
 379     }
 380
 381     /* Increment number of outer iterations */
 382     outeriter        += nri;
 383
 384     /* Update outer/inner flops */
 385
 386     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*157);
 387 }
 388 /*
 389  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4P1_F_c
 390  * Electrostatics interaction: ReactionField
 391  * VdW interaction:            Buckingham
 392  * Geometry:                   Water4-Particle
 393  * Calculate force/pot:        Force
 394  */
 395 void
 396 nb_kernel_ElecRF_VdwBham_GeomW4P1_F_c
 397                     (t_nblist                    * gmx_restrict       nlist,
 398                      rvec                        * gmx_restrict          xx,
 399                      rvec                        * gmx_restrict          ff,
 400                      t_forcerec                  * gmx_restrict          fr,
 401                      t_mdatoms                   * gmx_restrict     mdatoms,
 402                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 403                      t_nrnb                      * gmx_restrict        nrnb)
 404 {
 405     int              i_shift_offset,i_coord_offset,j_coord_offset;
 406     int              j_index_start,j_index_end;
 407     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 408     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 409     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 410     real             *shiftvec,*fshift,*x,*f;
 411     int              vdwioffset0;
 412     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 413     int              vdwioffset1;
 414     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 415     int              vdwioffset2;
 416     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 417     int              vdwioffset3;
 418     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 419     int              vdwjidx0;
 420     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 421     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 422     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 423     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 424     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 425     real             velec,felec,velecsum,facel,crf,krf,krf2;
 426     real             *charge;
 427     int              nvdwtype;
 428     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 429     int              *vdwtype;
 430     real             *vdwparam;
 431
 432     x                = xx[0];
 433     f                = ff[0];
 434
 435     nri              = nlist->nri;
 436     iinr             = nlist->iinr;
 437     jindex           = nlist->jindex;
 438     jjnr             = nlist->jjnr;
 439     shiftidx         = nlist->shift;
 440     gid              = nlist->gid;
 441     shiftvec         = fr->shift_vec[0];
 442     fshift           = fr->fshift[0];
 443     facel            = fr->epsfac;
 444     charge           = mdatoms->chargeA;
 445     krf              = fr->ic->k_rf;
 446     krf2             = krf*2.0;
 447     crf              = fr->ic->c_rf;
 448     nvdwtype         = fr->ntype;
 449     vdwparam         = fr->nbfp;
 450     vdwtype          = mdatoms->typeA;
 451
 452     /* Setup water-specific parameters */
 453     inr              = nlist->iinr[0];
 454     iq1              = facel*charge[inr+1];
 455     iq2              = facel*charge[inr+2];
 456     iq3              = facel*charge[inr+3];
 457     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 458
 459     outeriter        = 0;
 460     inneriter        = 0;
 461
 462     /* Start outer loop over neighborlists */
 463     for(iidx=0; iidx<nri; iidx++)
 464     {
 465         /* Load shift vector for this list */
 466         i_shift_offset   = DIM*shiftidx[iidx];
 467         shX              = shiftvec[i_shift_offset+XX];
 468         shY              = shiftvec[i_shift_offset+YY];
 469         shZ              = shiftvec[i_shift_offset+ZZ];
 470
 471         /* Load limits for loop over neighbors */
 472         j_index_start    = jindex[iidx];
 473         j_index_end      = jindex[iidx+1];
 474
 475         /* Get outer coordinate index */
 476         inr              = iinr[iidx];
 477         i_coord_offset   = DIM*inr;
 478
 479         /* Load i particle coords and add shift vector */
 480         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 481         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 482         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 483         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 484         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 485         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 486         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 487         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 488         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 489         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 490         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 491         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 492
 493         fix0             = 0.0;
 494         fiy0             = 0.0;
 495         fiz0             = 0.0;
 496         fix1             = 0.0;
 497         fiy1             = 0.0;
 498         fiz1             = 0.0;
 499         fix2             = 0.0;
 500         fiy2             = 0.0;
 501         fiz2             = 0.0;
 502         fix3             = 0.0;
 503         fiy3             = 0.0;
 504         fiz3             = 0.0;
 505
 506         /* Start inner kernel loop */
 507         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 508         {
 509             /* Get j neighbor index, and coordinate index */
 510             jnr              = jjnr[jidx];
 511             j_coord_offset   = DIM*jnr;
 512
 513             /* load j atom coordinates */
 514             jx0              = x[j_coord_offset+DIM*0+XX];
 515             jy0              = x[j_coord_offset+DIM*0+YY];
 516             jz0              = x[j_coord_offset+DIM*0+ZZ];
 517
 518             /* Calculate displacement vector */
 519             dx00             = ix0 - jx0;
 520             dy00             = iy0 - jy0;
 521             dz00             = iz0 - jz0;
 522             dx10             = ix1 - jx0;
 523             dy10             = iy1 - jy0;
 524             dz10             = iz1 - jz0;
 525             dx20             = ix2 - jx0;
 526             dy20             = iy2 - jy0;
 527             dz20             = iz2 - jz0;
 528             dx30             = ix3 - jx0;
 529             dy30             = iy3 - jy0;
 530             dz30             = iz3 - jz0;
 531
 532             /* Calculate squared distance and things based on it */
 533             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 534             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 535             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 536             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 537
 538             rinv00           = gmx_invsqrt(rsq00);
 539             rinv10           = gmx_invsqrt(rsq10);
 540             rinv20           = gmx_invsqrt(rsq20);
 541             rinv30           = gmx_invsqrt(rsq30);
 542
 543             rinvsq00         = rinv00*rinv00;
 544             rinvsq10         = rinv10*rinv10;
 545             rinvsq20         = rinv20*rinv20;
 546             rinvsq30         = rinv30*rinv30;
 547
 548             /* Load parameters for j particles */
 549             jq0              = charge[jnr+0];
 550             vdwjidx0         = 3*vdwtype[jnr+0];
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             r00              = rsq00*rinv00;
 557
 558             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 559             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 560             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 561
 562             /* BUCKINGHAM DISPERSION/REPULSION */
 563             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 564             vvdw6            = c6_00*rinvsix;
 565             br               = cexp2_00*r00;
 566             vvdwexp          = cexp1_00*exp(-br);
 567             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 568
 569             fscal            = fvdw;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = fscal*dx00;
 573             ty               = fscal*dy00;
 574             tz               = fscal*dz00;
 575
 576             /* Update vectorial force */
 577             fix0            += tx;
 578             fiy0            += ty;
 579             fiz0            += tz;
 580             f[j_coord_offset+DIM*0+XX] -= tx;
 581             f[j_coord_offset+DIM*0+YY] -= ty;
 582             f[j_coord_offset+DIM*0+ZZ] -= tz;
 583
 584             /**************************
 585              * CALCULATE INTERACTIONS *
 586              **************************/
 587
 588             qq10             = iq1*jq0;
 589
 590             /* REACTION-FIELD ELECTROSTATICS */
 591             felec            = qq10*(rinv10*rinvsq10-krf2);
 592
 593             fscal            = felec;
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = fscal*dx10;
 597             ty               = fscal*dy10;
 598             tz               = fscal*dz10;
 599
 600             /* Update vectorial force */
 601             fix1            += tx;
 602             fiy1            += ty;
 603             fiz1            += tz;
 604             f[j_coord_offset+DIM*0+XX] -= tx;
 605             f[j_coord_offset+DIM*0+YY] -= ty;
 606             f[j_coord_offset+DIM*0+ZZ] -= tz;
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             qq20             = iq2*jq0;
 613
 614             /* REACTION-FIELD ELECTROSTATICS */
 615             felec            = qq20*(rinv20*rinvsq20-krf2);
 616
 617             fscal            = felec;
 618
 619             /* Calculate temporary vectorial force */
 620             tx               = fscal*dx20;
 621             ty               = fscal*dy20;
 622             tz               = fscal*dz20;
 623
 624             /* Update vectorial force */
 625             fix2            += tx;
 626             fiy2            += ty;
 627             fiz2            += tz;
 628             f[j_coord_offset+DIM*0+XX] -= tx;
 629             f[j_coord_offset+DIM*0+YY] -= ty;
 630             f[j_coord_offset+DIM*0+ZZ] -= tz;
 631
 632             /**************************
 633              * CALCULATE INTERACTIONS *
 634              **************************/
 635
 636             qq30             = iq3*jq0;
 637
 638             /* REACTION-FIELD ELECTROSTATICS */
 639             felec            = qq30*(rinv30*rinvsq30-krf2);
 640
 641             fscal            = felec;
 642
 643             /* Calculate temporary vectorial force */
 644             tx               = fscal*dx30;
 645             ty               = fscal*dy30;
 646             tz               = fscal*dz30;
 647
 648             /* Update vectorial force */
 649             fix3            += tx;
 650             fiy3            += ty;
 651             fiz3            += tz;
 652             f[j_coord_offset+DIM*0+XX] -= tx;
 653             f[j_coord_offset+DIM*0+YY] -= ty;
 654             f[j_coord_offset+DIM*0+ZZ] -= tz;
 655
 656             /* Inner loop uses 139 flops */
 657         }
 658         /* End of innermost loop */
 659
 660         tx = ty = tz = 0;
 661         f[i_coord_offset+DIM*0+XX] += fix0;
 662         f[i_coord_offset+DIM*0+YY] += fiy0;
 663         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 664         tx                         += fix0;
 665         ty                         += fiy0;
 666         tz                         += fiz0;
 667         f[i_coord_offset+DIM*1+XX] += fix1;
 668         f[i_coord_offset+DIM*1+YY] += fiy1;
 669         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 670         tx                         += fix1;
 671         ty                         += fiy1;
 672         tz                         += fiz1;
 673         f[i_coord_offset+DIM*2+XX] += fix2;
 674         f[i_coord_offset+DIM*2+YY] += fiy2;
 675         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 676         tx                         += fix2;
 677         ty                         += fiy2;
 678         tz                         += fiz2;
 679         f[i_coord_offset+DIM*3+XX] += fix3;
 680         f[i_coord_offset+DIM*3+YY] += fiy3;
 681         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 682         tx                         += fix3;
 683         ty                         += fiy3;
 684         tz                         += fiz3;
 685         fshift[i_shift_offset+XX]  += tx;
 686         fshift[i_shift_offset+YY]  += ty;
 687         fshift[i_shift_offset+ZZ]  += tz;
 688
 689         /* Increment number of inner iterations */
 690         inneriter                  += j_index_end - j_index_start;
 691
 692         /* Outer loop uses 39 flops */
 693     }
 694
 695     /* Increment number of outer iterations */
 696     outeriter        += nri;
 697
 698     /* Update outer/inner flops */
 699
 700     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);
 701 }