src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_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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  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 #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_ElecRFCut_VdwLJSw_GeomW4P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSw_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     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  93
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = fr->epsfac;
 106     charge           = mdatoms->chargeA;
 107     krf              = fr->ic->k_rf;
 108     krf2             = krf*2.0;
 109     crf              = fr->ic->c_rf;
 110     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118     iq3              = facel*charge[inr+3];
 119     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff          = fr->rcoulomb;
 123     rcutoff2         = rcutoff*rcutoff;
 124
 125     rswitch          = fr->rvdw_switch;
 126     /* Setup switch parameters */
 127     d                = rcutoff-rswitch;
 128     swV3             = -10.0/(d*d*d);
 129     swV4             =  15.0/(d*d*d*d);
 130     swV5             =  -6.0/(d*d*d*d*d);
 131     swF2             = -30.0/(d*d*d);
 132     swF3             =  60.0/(d*d*d*d);
 133     swF4             = -30.0/(d*d*d*d*d);
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143         shX              = shiftvec[i_shift_offset+XX];
 144         shY              = shiftvec[i_shift_offset+YY];
 145         shZ              = shiftvec[i_shift_offset+ZZ];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 157         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 158         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 159         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 160         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 161         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 162         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 163         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 164         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 165         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 166         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 167         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 168
 169         fix0             = 0.0;
 170         fiy0             = 0.0;
 171         fiz0             = 0.0;
 172         fix1             = 0.0;
 173         fiy1             = 0.0;
 174         fiz1             = 0.0;
 175         fix2             = 0.0;
 176         fiy2             = 0.0;
 177         fiz2             = 0.0;
 178         fix3             = 0.0;
 179         fiy3             = 0.0;
 180         fiz3             = 0.0;
 181
 182         /* Reset potential sums */
 183         velecsum         = 0.0;
 184         vvdwsum          = 0.0;
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 188         {
 189             /* Get j neighbor index, and coordinate index */
 190             jnr              = jjnr[jidx];
 191             j_coord_offset   = DIM*jnr;
 192
 193             /* load j atom coordinates */
 194             jx0              = x[j_coord_offset+DIM*0+XX];
 195             jy0              = x[j_coord_offset+DIM*0+YY];
 196             jz0              = x[j_coord_offset+DIM*0+ZZ];
 197
 198             /* Calculate displacement vector */
 199             dx00             = ix0 - jx0;
 200             dy00             = iy0 - jy0;
 201             dz00             = iz0 - jz0;
 202             dx10             = ix1 - jx0;
 203             dy10             = iy1 - jy0;
 204             dz10             = iz1 - jz0;
 205             dx20             = ix2 - jx0;
 206             dy20             = iy2 - jy0;
 207             dz20             = iz2 - jz0;
 208             dx30             = ix3 - jx0;
 209             dy30             = iy3 - jy0;
 210             dz30             = iz3 - jz0;
 211
 212             /* Calculate squared distance and things based on it */
 213             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 214             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 215             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 216             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 217
 218             rinv00           = gmx_invsqrt(rsq00);
 219             rinv10           = gmx_invsqrt(rsq10);
 220             rinv20           = gmx_invsqrt(rsq20);
 221             rinv30           = gmx_invsqrt(rsq30);
 222
 223             rinvsq00         = rinv00*rinv00;
 224             rinvsq10         = rinv10*rinv10;
 225             rinvsq20         = rinv20*rinv20;
 226             rinvsq30         = rinv30*rinv30;
 227
 228             /* Load parameters for j particles */
 229             jq0              = charge[jnr+0];
 230             vdwjidx0         = 2*vdwtype[jnr+0];
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             if (rsq00<rcutoff2)
 237             {
 238
 239             r00              = rsq00*rinv00;
 240
 241             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 242             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 243
 244             /* LENNARD-JONES DISPERSION/REPULSION */
 245
 246             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 247             vvdw6            = c6_00*rinvsix;
 248             vvdw12           = c12_00*rinvsix*rinvsix;
 249             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 250             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 251
 252             d                = r00-rswitch;
 253             d                = (d>0.0) ? d : 0.0;
 254             d2               = d*d;
 255             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 256
 257             dsw              = d2*(swF2+d*(swF3+d*swF4));
 258
 259             /* Evaluate switch function */
 260             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 261             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 262             vvdw            *= sw;
 263
 264             /* Update potential sums from outer loop */
 265             vvdwsum         += vvdw;
 266
 267             fscal            = fvdw;
 268
 269             /* Calculate temporary vectorial force */
 270             tx               = fscal*dx00;
 271             ty               = fscal*dy00;
 272             tz               = fscal*dz00;
 273
 274             /* Update vectorial force */
 275             fix0            += tx;
 276             fiy0            += ty;
 277             fiz0            += tz;
 278             f[j_coord_offset+DIM*0+XX] -= tx;
 279             f[j_coord_offset+DIM*0+YY] -= ty;
 280             f[j_coord_offset+DIM*0+ZZ] -= tz;
 281
 282             }
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             if (rsq10<rcutoff2)
 289             {
 290
 291             qq10             = iq1*jq0;
 292
 293             /* REACTION-FIELD ELECTROSTATICS */
 294             velec            = qq10*(rinv10+krf*rsq10-crf);
 295             felec            = qq10*(rinv10*rinvsq10-krf2);
 296
 297             /* Update potential sums from outer loop */
 298             velecsum        += velec;
 299
 300             fscal            = felec;
 301
 302             /* Calculate temporary vectorial force */
 303             tx               = fscal*dx10;
 304             ty               = fscal*dy10;
 305             tz               = fscal*dz10;
 306
 307             /* Update vectorial force */
 308             fix1            += tx;
 309             fiy1            += ty;
 310             fiz1            += tz;
 311             f[j_coord_offset+DIM*0+XX] -= tx;
 312             f[j_coord_offset+DIM*0+YY] -= ty;
 313             f[j_coord_offset+DIM*0+ZZ] -= tz;
 314
 315             }
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             if (rsq20<rcutoff2)
 322             {
 323
 324             qq20             = iq2*jq0;
 325
 326             /* REACTION-FIELD ELECTROSTATICS */
 327             velec            = qq20*(rinv20+krf*rsq20-crf);
 328             felec            = qq20*(rinv20*rinvsq20-krf2);
 329
 330             /* Update potential sums from outer loop */
 331             velecsum        += velec;
 332
 333             fscal            = felec;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = fscal*dx20;
 337             ty               = fscal*dy20;
 338             tz               = fscal*dz20;
 339
 340             /* Update vectorial force */
 341             fix2            += tx;
 342             fiy2            += ty;
 343             fiz2            += tz;
 344             f[j_coord_offset+DIM*0+XX] -= tx;
 345             f[j_coord_offset+DIM*0+YY] -= ty;
 346             f[j_coord_offset+DIM*0+ZZ] -= tz;
 347
 348             }
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             if (rsq30<rcutoff2)
 355             {
 356
 357             qq30             = iq3*jq0;
 358
 359             /* REACTION-FIELD ELECTROSTATICS */
 360             velec            = qq30*(rinv30+krf*rsq30-crf);
 361             felec            = qq30*(rinv30*rinvsq30-krf2);
 362
 363             /* Update potential sums from outer loop */
 364             velecsum        += velec;
 365
 366             fscal            = felec;
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = fscal*dx30;
 370             ty               = fscal*dy30;
 371             tz               = fscal*dz30;
 372
 373             /* Update vectorial force */
 374             fix3            += tx;
 375             fiy3            += ty;
 376             fiz3            += tz;
 377             f[j_coord_offset+DIM*0+XX] -= tx;
 378             f[j_coord_offset+DIM*0+YY] -= ty;
 379             f[j_coord_offset+DIM*0+ZZ] -= tz;
 380
 381             }
 382
 383             /* Inner loop uses 149 flops */
 384         }
 385         /* End of innermost loop */
 386
 387         tx = ty = tz = 0;
 388         f[i_coord_offset+DIM*0+XX] += fix0;
 389         f[i_coord_offset+DIM*0+YY] += fiy0;
 390         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 391         tx                         += fix0;
 392         ty                         += fiy0;
 393         tz                         += fiz0;
 394         f[i_coord_offset+DIM*1+XX] += fix1;
 395         f[i_coord_offset+DIM*1+YY] += fiy1;
 396         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 397         tx                         += fix1;
 398         ty                         += fiy1;
 399         tz                         += fiz1;
 400         f[i_coord_offset+DIM*2+XX] += fix2;
 401         f[i_coord_offset+DIM*2+YY] += fiy2;
 402         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 403         tx                         += fix2;
 404         ty                         += fiy2;
 405         tz                         += fiz2;
 406         f[i_coord_offset+DIM*3+XX] += fix3;
 407         f[i_coord_offset+DIM*3+YY] += fiy3;
 408         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 409         tx                         += fix3;
 410         ty                         += fiy3;
 411         tz                         += fiz3;
 412         fshift[i_shift_offset+XX]  += tx;
 413         fshift[i_shift_offset+YY]  += ty;
 414         fshift[i_shift_offset+ZZ]  += tz;
 415
 416         ggid                        = gid[iidx];
 417         /* Update potential energies */
 418         kernel_data->energygrp_elec[ggid] += velecsum;
 419         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 420
 421         /* Increment number of inner iterations */
 422         inneriter                  += j_index_end - j_index_start;
 423
 424         /* Outer loop uses 41 flops */
 425     }
 426
 427     /* Increment number of outer iterations */
 428     outeriter        += nri;
 429
 430     /* Update outer/inner flops */
 431
 432     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*149);
 433 }
 434 /*
 435  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_c
 436  * Electrostatics interaction: ReactionField
 437  * VdW interaction:            LennardJones
 438  * Geometry:                   Water4-Particle
 439  * Calculate force/pot:        Force
 440  */
 441 void
 442 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_c
 443                     (t_nblist                    * gmx_restrict       nlist,
 444                      rvec                        * gmx_restrict          xx,
 445                      rvec                        * gmx_restrict          ff,
 446                      t_forcerec                  * gmx_restrict          fr,
 447                      t_mdatoms                   * gmx_restrict     mdatoms,
 448                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 449                      t_nrnb                      * gmx_restrict        nrnb)
 450 {
 451     int              i_shift_offset,i_coord_offset,j_coord_offset;
 452     int              j_index_start,j_index_end;
 453     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 454     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 455     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 456     real             *shiftvec,*fshift,*x,*f;
 457     int              vdwioffset0;
 458     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 459     int              vdwioffset1;
 460     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 461     int              vdwioffset2;
 462     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 463     int              vdwioffset3;
 464     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 465     int              vdwjidx0;
 466     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 467     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 468     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 469     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 470     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 471     real             velec,felec,velecsum,facel,crf,krf,krf2;
 472     real             *charge;
 473     int              nvdwtype;
 474     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 475     int              *vdwtype;
 476     real             *vdwparam;
 477     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 478
 479     x                = xx[0];
 480     f                = ff[0];
 481
 482     nri              = nlist->nri;
 483     iinr             = nlist->iinr;
 484     jindex           = nlist->jindex;
 485     jjnr             = nlist->jjnr;
 486     shiftidx         = nlist->shift;
 487     gid              = nlist->gid;
 488     shiftvec         = fr->shift_vec[0];
 489     fshift           = fr->fshift[0];
 490     facel            = fr->epsfac;
 491     charge           = mdatoms->chargeA;
 492     krf              = fr->ic->k_rf;
 493     krf2             = krf*2.0;
 494     crf              = fr->ic->c_rf;
 495     nvdwtype         = fr->ntype;
 496     vdwparam         = fr->nbfp;
 497     vdwtype          = mdatoms->typeA;
 498
 499     /* Setup water-specific parameters */
 500     inr              = nlist->iinr[0];
 501     iq1              = facel*charge[inr+1];
 502     iq2              = facel*charge[inr+2];
 503     iq3              = facel*charge[inr+3];
 504     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 505
 506     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 507     rcutoff          = fr->rcoulomb;
 508     rcutoff2         = rcutoff*rcutoff;
 509
 510     rswitch          = fr->rvdw_switch;
 511     /* Setup switch parameters */
 512     d                = rcutoff-rswitch;
 513     swV3             = -10.0/(d*d*d);
 514     swV4             =  15.0/(d*d*d*d);
 515     swV5             =  -6.0/(d*d*d*d*d);
 516     swF2             = -30.0/(d*d*d);
 517     swF3             =  60.0/(d*d*d*d);
 518     swF4             = -30.0/(d*d*d*d*d);
 519
 520     outeriter        = 0;
 521     inneriter        = 0;
 522
 523     /* Start outer loop over neighborlists */
 524     for(iidx=0; iidx<nri; iidx++)
 525     {
 526         /* Load shift vector for this list */
 527         i_shift_offset   = DIM*shiftidx[iidx];
 528         shX              = shiftvec[i_shift_offset+XX];
 529         shY              = shiftvec[i_shift_offset+YY];
 530         shZ              = shiftvec[i_shift_offset+ZZ];
 531
 532         /* Load limits for loop over neighbors */
 533         j_index_start    = jindex[iidx];
 534         j_index_end      = jindex[iidx+1];
 535
 536         /* Get outer coordinate index */
 537         inr              = iinr[iidx];
 538         i_coord_offset   = DIM*inr;
 539
 540         /* Load i particle coords and add shift vector */
 541         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 542         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 543         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 544         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 545         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 546         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 547         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 548         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 549         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 550         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 551         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 552         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 553
 554         fix0             = 0.0;
 555         fiy0             = 0.0;
 556         fiz0             = 0.0;
 557         fix1             = 0.0;
 558         fiy1             = 0.0;
 559         fiz1             = 0.0;
 560         fix2             = 0.0;
 561         fiy2             = 0.0;
 562         fiz2             = 0.0;
 563         fix3             = 0.0;
 564         fiy3             = 0.0;
 565         fiz3             = 0.0;
 566
 567         /* Start inner kernel loop */
 568         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 569         {
 570             /* Get j neighbor index, and coordinate index */
 571             jnr              = jjnr[jidx];
 572             j_coord_offset   = DIM*jnr;
 573
 574             /* load j atom coordinates */
 575             jx0              = x[j_coord_offset+DIM*0+XX];
 576             jy0              = x[j_coord_offset+DIM*0+YY];
 577             jz0              = x[j_coord_offset+DIM*0+ZZ];
 578
 579             /* Calculate displacement vector */
 580             dx00             = ix0 - jx0;
 581             dy00             = iy0 - jy0;
 582             dz00             = iz0 - jz0;
 583             dx10             = ix1 - jx0;
 584             dy10             = iy1 - jy0;
 585             dz10             = iz1 - jz0;
 586             dx20             = ix2 - jx0;
 587             dy20             = iy2 - jy0;
 588             dz20             = iz2 - jz0;
 589             dx30             = ix3 - jx0;
 590             dy30             = iy3 - jy0;
 591             dz30             = iz3 - jz0;
 592
 593             /* Calculate squared distance and things based on it */
 594             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 595             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 596             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 597             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 598
 599             rinv00           = gmx_invsqrt(rsq00);
 600             rinv10           = gmx_invsqrt(rsq10);
 601             rinv20           = gmx_invsqrt(rsq20);
 602             rinv30           = gmx_invsqrt(rsq30);
 603
 604             rinvsq00         = rinv00*rinv00;
 605             rinvsq10         = rinv10*rinv10;
 606             rinvsq20         = rinv20*rinv20;
 607             rinvsq30         = rinv30*rinv30;
 608
 609             /* Load parameters for j particles */
 610             jq0              = charge[jnr+0];
 611             vdwjidx0         = 2*vdwtype[jnr+0];
 612
 613             /**************************
 614              * CALCULATE INTERACTIONS *
 615              **************************/
 616
 617             if (rsq00<rcutoff2)
 618             {
 619
 620             r00              = rsq00*rinv00;
 621
 622             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 623             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 624
 625             /* LENNARD-JONES DISPERSION/REPULSION */
 626
 627             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 628             vvdw6            = c6_00*rinvsix;
 629             vvdw12           = c12_00*rinvsix*rinvsix;
 630             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 631             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 632
 633             d                = r00-rswitch;
 634             d                = (d>0.0) ? d : 0.0;
 635             d2               = d*d;
 636             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 637
 638             dsw              = d2*(swF2+d*(swF3+d*swF4));
 639
 640             /* Evaluate switch function */
 641             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 642             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 643
 644             fscal            = fvdw;
 645
 646             /* Calculate temporary vectorial force */
 647             tx               = fscal*dx00;
 648             ty               = fscal*dy00;
 649             tz               = fscal*dz00;
 650
 651             /* Update vectorial force */
 652             fix0            += tx;
 653             fiy0            += ty;
 654             fiz0            += tz;
 655             f[j_coord_offset+DIM*0+XX] -= tx;
 656             f[j_coord_offset+DIM*0+YY] -= ty;
 657             f[j_coord_offset+DIM*0+ZZ] -= tz;
 658
 659             }
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             if (rsq10<rcutoff2)
 666             {
 667
 668             qq10             = iq1*jq0;
 669
 670             /* REACTION-FIELD ELECTROSTATICS */
 671             felec            = qq10*(rinv10*rinvsq10-krf2);
 672
 673             fscal            = felec;
 674
 675             /* Calculate temporary vectorial force */
 676             tx               = fscal*dx10;
 677             ty               = fscal*dy10;
 678             tz               = fscal*dz10;
 679
 680             /* Update vectorial force */
 681             fix1            += tx;
 682             fiy1            += ty;
 683             fiz1            += tz;
 684             f[j_coord_offset+DIM*0+XX] -= tx;
 685             f[j_coord_offset+DIM*0+YY] -= ty;
 686             f[j_coord_offset+DIM*0+ZZ] -= tz;
 687
 688             }
 689
 690             /**************************
 691              * CALCULATE INTERACTIONS *
 692              **************************/
 693
 694             if (rsq20<rcutoff2)
 695             {
 696
 697             qq20             = iq2*jq0;
 698
 699             /* REACTION-FIELD ELECTROSTATICS */
 700             felec            = qq20*(rinv20*rinvsq20-krf2);
 701
 702             fscal            = felec;
 703
 704             /* Calculate temporary vectorial force */
 705             tx               = fscal*dx20;
 706             ty               = fscal*dy20;
 707             tz               = fscal*dz20;
 708
 709             /* Update vectorial force */
 710             fix2            += tx;
 711             fiy2            += ty;
 712             fiz2            += tz;
 713             f[j_coord_offset+DIM*0+XX] -= tx;
 714             f[j_coord_offset+DIM*0+YY] -= ty;
 715             f[j_coord_offset+DIM*0+ZZ] -= tz;
 716
 717             }
 718
 719             /**************************
 720              * CALCULATE INTERACTIONS *
 721              **************************/
 722
 723             if (rsq30<rcutoff2)
 724             {
 725
 726             qq30             = iq3*jq0;
 727
 728             /* REACTION-FIELD ELECTROSTATICS */
 729             felec            = qq30*(rinv30*rinvsq30-krf2);
 730
 731             fscal            = felec;
 732
 733             /* Calculate temporary vectorial force */
 734             tx               = fscal*dx30;
 735             ty               = fscal*dy30;
 736             tz               = fscal*dz30;
 737
 738             /* Update vectorial force */
 739             fix3            += tx;
 740             fiy3            += ty;
 741             fiz3            += tz;
 742             f[j_coord_offset+DIM*0+XX] -= tx;
 743             f[j_coord_offset+DIM*0+YY] -= ty;
 744             f[j_coord_offset+DIM*0+ZZ] -= tz;
 745
 746             }
 747
 748             /* Inner loop uses 132 flops */
 749         }
 750         /* End of innermost loop */
 751
 752         tx = ty = tz = 0;
 753         f[i_coord_offset+DIM*0+XX] += fix0;
 754         f[i_coord_offset+DIM*0+YY] += fiy0;
 755         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 756         tx                         += fix0;
 757         ty                         += fiy0;
 758         tz                         += fiz0;
 759         f[i_coord_offset+DIM*1+XX] += fix1;
 760         f[i_coord_offset+DIM*1+YY] += fiy1;
 761         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 762         tx                         += fix1;
 763         ty                         += fiy1;
 764         tz                         += fiz1;
 765         f[i_coord_offset+DIM*2+XX] += fix2;
 766         f[i_coord_offset+DIM*2+YY] += fiy2;
 767         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 768         tx                         += fix2;
 769         ty                         += fiy2;
 770         tz                         += fiz2;
 771         f[i_coord_offset+DIM*3+XX] += fix3;
 772         f[i_coord_offset+DIM*3+YY] += fiy3;
 773         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 774         tx                         += fix3;
 775         ty                         += fiy3;
 776         tz                         += fiz3;
 777         fshift[i_shift_offset+XX]  += tx;
 778         fshift[i_shift_offset+YY]  += ty;
 779         fshift[i_shift_offset+ZZ]  += tz;
 780
 781         /* Increment number of inner iterations */
 782         inneriter                  += j_index_end - j_index_start;
 783
 784         /* Outer loop uses 39 flops */
 785     }
 786
 787     /* Increment number of outer iterations */
 788     outeriter        += nri;
 789
 790     /* Update outer/inner flops */
 791
 792     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*132);
 793 }