src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  67     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  68     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  69     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  70     real             velec,felec,velecsum,facel,crf,krf,krf2;
  71     real             *charge;
  72     int              nvdwtype;
  73     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  74     int              *vdwtype;
  75     real             *vdwparam;
  76     int              vfitab;
  77     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  78     real             *vftab;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     facel            = fr->epsfac;
  92     charge           = mdatoms->chargeA;
  93     krf              = fr->ic->k_rf;
  94     krf2             = krf*2.0;
  95     crf              = fr->ic->c_rf;
  96     nvdwtype         = fr->ntype;
  97     vdwparam         = fr->nbfp;
  98     vdwtype          = mdatoms->typeA;
  99
 100     vftab            = kernel_data->table_vdw->data;
 101     vftabscale       = kernel_data->table_vdw->scale;
 102
 103     /* Setup water-specific parameters */
 104     inr              = nlist->iinr[0];
 105     iq1              = facel*charge[inr+1];
 106     iq2              = facel*charge[inr+2];
 107     iq3              = facel*charge[inr+3];
 108     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 109
 110     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 111     rcutoff          = fr->rcoulomb;
 112     rcutoff2         = rcutoff*rcutoff;
 113
 114     outeriter        = 0;
 115     inneriter        = 0;
 116
 117     /* Start outer loop over neighborlists */
 118     for(iidx=0; iidx<nri; iidx++)
 119     {
 120         /* Load shift vector for this list */
 121         i_shift_offset   = DIM*shiftidx[iidx];
 122         shX              = shiftvec[i_shift_offset+XX];
 123         shY              = shiftvec[i_shift_offset+YY];
 124         shZ              = shiftvec[i_shift_offset+ZZ];
 125
 126         /* Load limits for loop over neighbors */
 127         j_index_start    = jindex[iidx];
 128         j_index_end      = jindex[iidx+1];
 129
 130         /* Get outer coordinate index */
 131         inr              = iinr[iidx];
 132         i_coord_offset   = DIM*inr;
 133
 134         /* Load i particle coords and add shift vector */
 135         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 136         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 137         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 138         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 139         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 140         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 141         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 142         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 143         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 144         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 145         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 146         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 147
 148         fix0             = 0.0;
 149         fiy0             = 0.0;
 150         fiz0             = 0.0;
 151         fix1             = 0.0;
 152         fiy1             = 0.0;
 153         fiz1             = 0.0;
 154         fix2             = 0.0;
 155         fiy2             = 0.0;
 156         fiz2             = 0.0;
 157         fix3             = 0.0;
 158         fiy3             = 0.0;
 159         fiz3             = 0.0;
 160
 161         /* Reset potential sums */
 162         velecsum         = 0.0;
 163         vvdwsum          = 0.0;
 164
 165         /* Start inner kernel loop */
 166         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 167         {
 168             /* Get j neighbor index, and coordinate index */
 169             jnr              = jjnr[jidx];
 170             j_coord_offset   = DIM*jnr;
 171
 172             /* load j atom coordinates */
 173             jx0              = x[j_coord_offset+DIM*0+XX];
 174             jy0              = x[j_coord_offset+DIM*0+YY];
 175             jz0              = x[j_coord_offset+DIM*0+ZZ];
 176
 177             /* Calculate displacement vector */
 178             dx00             = ix0 - jx0;
 179             dy00             = iy0 - jy0;
 180             dz00             = iz0 - jz0;
 181             dx10             = ix1 - jx0;
 182             dy10             = iy1 - jy0;
 183             dz10             = iz1 - jz0;
 184             dx20             = ix2 - jx0;
 185             dy20             = iy2 - jy0;
 186             dz20             = iz2 - jz0;
 187             dx30             = ix3 - jx0;
 188             dy30             = iy3 - jy0;
 189             dz30             = iz3 - jz0;
 190
 191             /* Calculate squared distance and things based on it */
 192             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 193             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 194             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 195             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 196
 197             rinv00           = gmx_invsqrt(rsq00);
 198             rinv10           = gmx_invsqrt(rsq10);
 199             rinv20           = gmx_invsqrt(rsq20);
 200             rinv30           = gmx_invsqrt(rsq30);
 201
 202             rinvsq10         = rinv10*rinv10;
 203             rinvsq20         = rinv20*rinv20;
 204             rinvsq30         = rinv30*rinv30;
 205
 206             /* Load parameters for j particles */
 207             jq0              = charge[jnr+0];
 208             vdwjidx0         = 2*vdwtype[jnr+0];
 209
 210             /**************************
 211              * CALCULATE INTERACTIONS *
 212              **************************/
 213
 214             r00              = rsq00*rinv00;
 215
 216             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 217             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 218
 219             /* Calculate table index by multiplying r with table scale and truncate to integer */
 220             rt               = r00*vftabscale;
 221             vfitab           = rt;
 222             vfeps            = rt-vfitab;
 223             vfitab           = 2*4*vfitab;
 224
 225             /* CUBIC SPLINE TABLE DISPERSION */
 226             vfitab          += 0;
 227             Y                = vftab[vfitab];
 228             F                = vftab[vfitab+1];
 229             Geps             = vfeps*vftab[vfitab+2];
 230             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 231             Fp               = F+Geps+Heps2;
 232             VV               = Y+vfeps*Fp;
 233             vvdw6            = c6_00*VV;
 234             FF               = Fp+Geps+2.0*Heps2;
 235             fvdw6            = c6_00*FF;
 236
 237             /* CUBIC SPLINE TABLE REPULSION */
 238             Y                = vftab[vfitab+4];
 239             F                = vftab[vfitab+5];
 240             Geps             = vfeps*vftab[vfitab+6];
 241             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 242             Fp               = F+Geps+Heps2;
 243             VV               = Y+vfeps*Fp;
 244             vvdw12           = c12_00*VV;
 245             FF               = Fp+Geps+2.0*Heps2;
 246             fvdw12           = c12_00*FF;
 247             vvdw             = vvdw12+vvdw6;
 248             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 249
 250             /* Update potential sums from outer loop */
 251             vvdwsum         += vvdw;
 252
 253             fscal            = fvdw;
 254
 255             /* Calculate temporary vectorial force */
 256             tx               = fscal*dx00;
 257             ty               = fscal*dy00;
 258             tz               = fscal*dz00;
 259
 260             /* Update vectorial force */
 261             fix0            += tx;
 262             fiy0            += ty;
 263             fiz0            += tz;
 264             f[j_coord_offset+DIM*0+XX] -= tx;
 265             f[j_coord_offset+DIM*0+YY] -= ty;
 266             f[j_coord_offset+DIM*0+ZZ] -= tz;
 267
 268             /**************************
 269              * CALCULATE INTERACTIONS *
 270              **************************/
 271
 272             if (rsq10<rcutoff2)
 273             {
 274
 275             qq10             = iq1*jq0;
 276
 277             /* REACTION-FIELD ELECTROSTATICS */
 278             velec            = qq10*(rinv10+krf*rsq10-crf);
 279             felec            = qq10*(rinv10*rinvsq10-krf2);
 280
 281             /* Update potential sums from outer loop */
 282             velecsum        += velec;
 283
 284             fscal            = felec;
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = fscal*dx10;
 288             ty               = fscal*dy10;
 289             tz               = fscal*dz10;
 290
 291             /* Update vectorial force */
 292             fix1            += tx;
 293             fiy1            += ty;
 294             fiz1            += tz;
 295             f[j_coord_offset+DIM*0+XX] -= tx;
 296             f[j_coord_offset+DIM*0+YY] -= ty;
 297             f[j_coord_offset+DIM*0+ZZ] -= tz;
 298
 299             }
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             if (rsq20<rcutoff2)
 306             {
 307
 308             qq20             = iq2*jq0;
 309
 310             /* REACTION-FIELD ELECTROSTATICS */
 311             velec            = qq20*(rinv20+krf*rsq20-crf);
 312             felec            = qq20*(rinv20*rinvsq20-krf2);
 313
 314             /* Update potential sums from outer loop */
 315             velecsum        += velec;
 316
 317             fscal            = felec;
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = fscal*dx20;
 321             ty               = fscal*dy20;
 322             tz               = fscal*dz20;
 323
 324             /* Update vectorial force */
 325             fix2            += tx;
 326             fiy2            += ty;
 327             fiz2            += 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             }
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             if (rsq30<rcutoff2)
 339             {
 340
 341             qq30             = iq3*jq0;
 342
 343             /* REACTION-FIELD ELECTROSTATICS */
 344             velec            = qq30*(rinv30+krf*rsq30-crf);
 345             felec            = qq30*(rinv30*rinvsq30-krf2);
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx30;
 354             ty               = fscal*dy30;
 355             tz               = fscal*dz30;
 356
 357             /* Update vectorial force */
 358             fix3            += tx;
 359             fiy3            += ty;
 360             fiz3            += tz;
 361             f[j_coord_offset+DIM*0+XX] -= tx;
 362             f[j_coord_offset+DIM*0+YY] -= ty;
 363             f[j_coord_offset+DIM*0+ZZ] -= tz;
 364
 365             }
 366
 367             /* Inner loop uses 151 flops */
 368         }
 369         /* End of innermost loop */
 370
 371         tx = ty = tz = 0;
 372         f[i_coord_offset+DIM*0+XX] += fix0;
 373         f[i_coord_offset+DIM*0+YY] += fiy0;
 374         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 375         tx                         += fix0;
 376         ty                         += fiy0;
 377         tz                         += fiz0;
 378         f[i_coord_offset+DIM*1+XX] += fix1;
 379         f[i_coord_offset+DIM*1+YY] += fiy1;
 380         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 381         tx                         += fix1;
 382         ty                         += fiy1;
 383         tz                         += fiz1;
 384         f[i_coord_offset+DIM*2+XX] += fix2;
 385         f[i_coord_offset+DIM*2+YY] += fiy2;
 386         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 387         tx                         += fix2;
 388         ty                         += fiy2;
 389         tz                         += fiz2;
 390         f[i_coord_offset+DIM*3+XX] += fix3;
 391         f[i_coord_offset+DIM*3+YY] += fiy3;
 392         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 393         tx                         += fix3;
 394         ty                         += fiy3;
 395         tz                         += fiz3;
 396         fshift[i_shift_offset+XX]  += tx;
 397         fshift[i_shift_offset+YY]  += ty;
 398         fshift[i_shift_offset+ZZ]  += tz;
 399
 400         ggid                        = gid[iidx];
 401         /* Update potential energies */
 402         kernel_data->energygrp_elec[ggid] += velecsum;
 403         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 404
 405         /* Increment number of inner iterations */
 406         inneriter                  += j_index_end - j_index_start;
 407
 408         /* Outer loop uses 41 flops */
 409     }
 410
 411     /* Increment number of outer iterations */
 412     outeriter        += nri;
 413
 414     /* Update outer/inner flops */
 415
 416     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*151);
 417 }
 418 /*
 419  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_c
 420  * Electrostatics interaction: ReactionField
 421  * VdW interaction:            CubicSplineTable
 422  * Geometry:                   Water4-Particle
 423  * Calculate force/pot:        Force
 424  */
 425 void
 426 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_c
 427                     (t_nblist * gmx_restrict                nlist,
 428                      rvec * gmx_restrict                    xx,
 429                      rvec * gmx_restrict                    ff,
 430                      t_forcerec * gmx_restrict              fr,
 431                      t_mdatoms * gmx_restrict               mdatoms,
 432                      nb_kernel_data_t * gmx_restrict        kernel_data,
 433                      t_nrnb * gmx_restrict                  nrnb)
 434 {
 435     int              i_shift_offset,i_coord_offset,j_coord_offset;
 436     int              j_index_start,j_index_end;
 437     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 438     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 439     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 440     real             *shiftvec,*fshift,*x,*f;
 441     int              vdwioffset0;
 442     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 443     int              vdwioffset1;
 444     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 445     int              vdwioffset2;
 446     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 447     int              vdwioffset3;
 448     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 449     int              vdwjidx0;
 450     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 451     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 452     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 453     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 454     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 455     real             velec,felec,velecsum,facel,crf,krf,krf2;
 456     real             *charge;
 457     int              nvdwtype;
 458     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 459     int              *vdwtype;
 460     real             *vdwparam;
 461     int              vfitab;
 462     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 463     real             *vftab;
 464
 465     x                = xx[0];
 466     f                = ff[0];
 467
 468     nri              = nlist->nri;
 469     iinr             = nlist->iinr;
 470     jindex           = nlist->jindex;
 471     jjnr             = nlist->jjnr;
 472     shiftidx         = nlist->shift;
 473     gid              = nlist->gid;
 474     shiftvec         = fr->shift_vec[0];
 475     fshift           = fr->fshift[0];
 476     facel            = fr->epsfac;
 477     charge           = mdatoms->chargeA;
 478     krf              = fr->ic->k_rf;
 479     krf2             = krf*2.0;
 480     crf              = fr->ic->c_rf;
 481     nvdwtype         = fr->ntype;
 482     vdwparam         = fr->nbfp;
 483     vdwtype          = mdatoms->typeA;
 484
 485     vftab            = kernel_data->table_vdw->data;
 486     vftabscale       = kernel_data->table_vdw->scale;
 487
 488     /* Setup water-specific parameters */
 489     inr              = nlist->iinr[0];
 490     iq1              = facel*charge[inr+1];
 491     iq2              = facel*charge[inr+2];
 492     iq3              = facel*charge[inr+3];
 493     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 494
 495     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 496     rcutoff          = fr->rcoulomb;
 497     rcutoff2         = rcutoff*rcutoff;
 498
 499     outeriter        = 0;
 500     inneriter        = 0;
 501
 502     /* Start outer loop over neighborlists */
 503     for(iidx=0; iidx<nri; iidx++)
 504     {
 505         /* Load shift vector for this list */
 506         i_shift_offset   = DIM*shiftidx[iidx];
 507         shX              = shiftvec[i_shift_offset+XX];
 508         shY              = shiftvec[i_shift_offset+YY];
 509         shZ              = shiftvec[i_shift_offset+ZZ];
 510
 511         /* Load limits for loop over neighbors */
 512         j_index_start    = jindex[iidx];
 513         j_index_end      = jindex[iidx+1];
 514
 515         /* Get outer coordinate index */
 516         inr              = iinr[iidx];
 517         i_coord_offset   = DIM*inr;
 518
 519         /* Load i particle coords and add shift vector */
 520         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 521         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 522         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 523         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 524         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 525         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 526         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 527         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 528         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 529         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 530         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 531         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 532
 533         fix0             = 0.0;
 534         fiy0             = 0.0;
 535         fiz0             = 0.0;
 536         fix1             = 0.0;
 537         fiy1             = 0.0;
 538         fiz1             = 0.0;
 539         fix2             = 0.0;
 540         fiy2             = 0.0;
 541         fiz2             = 0.0;
 542         fix3             = 0.0;
 543         fiy3             = 0.0;
 544         fiz3             = 0.0;
 545
 546         /* Start inner kernel loop */
 547         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 548         {
 549             /* Get j neighbor index, and coordinate index */
 550             jnr              = jjnr[jidx];
 551             j_coord_offset   = DIM*jnr;
 552
 553             /* load j atom coordinates */
 554             jx0              = x[j_coord_offset+DIM*0+XX];
 555             jy0              = x[j_coord_offset+DIM*0+YY];
 556             jz0              = x[j_coord_offset+DIM*0+ZZ];
 557
 558             /* Calculate displacement vector */
 559             dx00             = ix0 - jx0;
 560             dy00             = iy0 - jy0;
 561             dz00             = iz0 - jz0;
 562             dx10             = ix1 - jx0;
 563             dy10             = iy1 - jy0;
 564             dz10             = iz1 - jz0;
 565             dx20             = ix2 - jx0;
 566             dy20             = iy2 - jy0;
 567             dz20             = iz2 - jz0;
 568             dx30             = ix3 - jx0;
 569             dy30             = iy3 - jy0;
 570             dz30             = iz3 - jz0;
 571
 572             /* Calculate squared distance and things based on it */
 573             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 574             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 575             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 576             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 577
 578             rinv00           = gmx_invsqrt(rsq00);
 579             rinv10           = gmx_invsqrt(rsq10);
 580             rinv20           = gmx_invsqrt(rsq20);
 581             rinv30           = gmx_invsqrt(rsq30);
 582
 583             rinvsq10         = rinv10*rinv10;
 584             rinvsq20         = rinv20*rinv20;
 585             rinvsq30         = rinv30*rinv30;
 586
 587             /* Load parameters for j particles */
 588             jq0              = charge[jnr+0];
 589             vdwjidx0         = 2*vdwtype[jnr+0];
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             r00              = rsq00*rinv00;
 596
 597             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 598             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 599
 600             /* Calculate table index by multiplying r with table scale and truncate to integer */
 601             rt               = r00*vftabscale;
 602             vfitab           = rt;
 603             vfeps            = rt-vfitab;
 604             vfitab           = 2*4*vfitab;
 605
 606             /* CUBIC SPLINE TABLE DISPERSION */
 607             vfitab          += 0;
 608             F                = vftab[vfitab+1];
 609             Geps             = vfeps*vftab[vfitab+2];
 610             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 611             Fp               = F+Geps+Heps2;
 612             FF               = Fp+Geps+2.0*Heps2;
 613             fvdw6            = c6_00*FF;
 614
 615             /* CUBIC SPLINE TABLE REPULSION */
 616             F                = vftab[vfitab+5];
 617             Geps             = vfeps*vftab[vfitab+6];
 618             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 619             Fp               = F+Geps+Heps2;
 620             FF               = Fp+Geps+2.0*Heps2;
 621             fvdw12           = c12_00*FF;
 622             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 623
 624             fscal            = fvdw;
 625
 626             /* Calculate temporary vectorial force */
 627             tx               = fscal*dx00;
 628             ty               = fscal*dy00;
 629             tz               = fscal*dz00;
 630
 631             /* Update vectorial force */
 632             fix0            += tx;
 633             fiy0            += ty;
 634             fiz0            += tz;
 635             f[j_coord_offset+DIM*0+XX] -= tx;
 636             f[j_coord_offset+DIM*0+YY] -= ty;
 637             f[j_coord_offset+DIM*0+ZZ] -= tz;
 638
 639             /**************************
 640              * CALCULATE INTERACTIONS *
 641              **************************/
 642
 643             if (rsq10<rcutoff2)
 644             {
 645
 646             qq10             = iq1*jq0;
 647
 648             /* REACTION-FIELD ELECTROSTATICS */
 649             felec            = qq10*(rinv10*rinvsq10-krf2);
 650
 651             fscal            = felec;
 652
 653             /* Calculate temporary vectorial force */
 654             tx               = fscal*dx10;
 655             ty               = fscal*dy10;
 656             tz               = fscal*dz10;
 657
 658             /* Update vectorial force */
 659             fix1            += tx;
 660             fiy1            += ty;
 661             fiz1            += tz;
 662             f[j_coord_offset+DIM*0+XX] -= tx;
 663             f[j_coord_offset+DIM*0+YY] -= ty;
 664             f[j_coord_offset+DIM*0+ZZ] -= tz;
 665
 666             }
 667
 668             /**************************
 669              * CALCULATE INTERACTIONS *
 670              **************************/
 671
 672             if (rsq20<rcutoff2)
 673             {
 674
 675             qq20             = iq2*jq0;
 676
 677             /* REACTION-FIELD ELECTROSTATICS */
 678             felec            = qq20*(rinv20*rinvsq20-krf2);
 679
 680             fscal            = felec;
 681
 682             /* Calculate temporary vectorial force */
 683             tx               = fscal*dx20;
 684             ty               = fscal*dy20;
 685             tz               = fscal*dz20;
 686
 687             /* Update vectorial force */
 688             fix2            += tx;
 689             fiy2            += ty;
 690             fiz2            += tz;
 691             f[j_coord_offset+DIM*0+XX] -= tx;
 692             f[j_coord_offset+DIM*0+YY] -= ty;
 693             f[j_coord_offset+DIM*0+ZZ] -= tz;
 694
 695             }
 696
 697             /**************************
 698              * CALCULATE INTERACTIONS *
 699              **************************/
 700
 701             if (rsq30<rcutoff2)
 702             {
 703
 704             qq30             = iq3*jq0;
 705
 706             /* REACTION-FIELD ELECTROSTATICS */
 707             felec            = qq30*(rinv30*rinvsq30-krf2);
 708
 709             fscal            = felec;
 710
 711             /* Calculate temporary vectorial force */
 712             tx               = fscal*dx30;
 713             ty               = fscal*dy30;
 714             tz               = fscal*dz30;
 715
 716             /* Update vectorial force */
 717             fix3            += tx;
 718             fiy3            += ty;
 719             fiz3            += tz;
 720             f[j_coord_offset+DIM*0+XX] -= tx;
 721             f[j_coord_offset+DIM*0+YY] -= ty;
 722             f[j_coord_offset+DIM*0+ZZ] -= tz;
 723
 724             }
 725
 726             /* Inner loop uses 128 flops */
 727         }
 728         /* End of innermost loop */
 729
 730         tx = ty = tz = 0;
 731         f[i_coord_offset+DIM*0+XX] += fix0;
 732         f[i_coord_offset+DIM*0+YY] += fiy0;
 733         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 734         tx                         += fix0;
 735         ty                         += fiy0;
 736         tz                         += fiz0;
 737         f[i_coord_offset+DIM*1+XX] += fix1;
 738         f[i_coord_offset+DIM*1+YY] += fiy1;
 739         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 740         tx                         += fix1;
 741         ty                         += fiy1;
 742         tz                         += fiz1;
 743         f[i_coord_offset+DIM*2+XX] += fix2;
 744         f[i_coord_offset+DIM*2+YY] += fiy2;
 745         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 746         tx                         += fix2;
 747         ty                         += fiy2;
 748         tz                         += fiz2;
 749         f[i_coord_offset+DIM*3+XX] += fix3;
 750         f[i_coord_offset+DIM*3+YY] += fiy3;
 751         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 752         tx                         += fix3;
 753         ty                         += fiy3;
 754         tz                         += fiz3;
 755         fshift[i_shift_offset+XX]  += tx;
 756         fshift[i_shift_offset+YY]  += ty;
 757         fshift[i_shift_offset+ZZ]  += tz;
 758
 759         /* Increment number of inner iterations */
 760         inneriter                  += j_index_end - j_index_start;
 761
 762         /* Outer loop uses 39 flops */
 763     }
 764
 765     /* Increment number of outer iterations */
 766     outeriter        += nri;
 767
 768     /* Update outer/inner flops */
 769
 770     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*128);
 771 }