src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  84     real             velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     int              vfitab;
  91     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  92     real             *vftab;
  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     vftab            = kernel_data->table_vdw->data;
 115     vftabscale       = kernel_data->table_vdw->scale;
 116
 117     /* Setup water-specific parameters */
 118     inr              = nlist->iinr[0];
 119     iq1              = facel*charge[inr+1];
 120     iq2              = facel*charge[inr+2];
 121     iq3              = facel*charge[inr+3];
 122     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     /* Start outer loop over neighborlists */
 128     for(iidx=0; iidx<nri; iidx++)
 129     {
 130         /* Load shift vector for this list */
 131         i_shift_offset   = DIM*shiftidx[iidx];
 132         shX              = shiftvec[i_shift_offset+XX];
 133         shY              = shiftvec[i_shift_offset+YY];
 134         shZ              = shiftvec[i_shift_offset+ZZ];
 135
 136         /* Load limits for loop over neighbors */
 137         j_index_start    = jindex[iidx];
 138         j_index_end      = jindex[iidx+1];
 139
 140         /* Get outer coordinate index */
 141         inr              = iinr[iidx];
 142         i_coord_offset   = DIM*inr;
 143
 144         /* Load i particle coords and add shift vector */
 145         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 146         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 147         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 148         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 149         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 150         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 151         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 152         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 153         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 154         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 155         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 156         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 157
 158         fix0             = 0.0;
 159         fiy0             = 0.0;
 160         fiz0             = 0.0;
 161         fix1             = 0.0;
 162         fiy1             = 0.0;
 163         fiz1             = 0.0;
 164         fix2             = 0.0;
 165         fiy2             = 0.0;
 166         fiz2             = 0.0;
 167         fix3             = 0.0;
 168         fiy3             = 0.0;
 169         fiz3             = 0.0;
 170
 171         /* Reset potential sums */
 172         velecsum         = 0.0;
 173         vvdwsum          = 0.0;
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 177         {
 178             /* Get j neighbor index, and coordinate index */
 179             jnr              = jjnr[jidx];
 180             j_coord_offset   = DIM*jnr;
 181
 182             /* load j atom coordinates */
 183             jx0              = x[j_coord_offset+DIM*0+XX];
 184             jy0              = x[j_coord_offset+DIM*0+YY];
 185             jz0              = x[j_coord_offset+DIM*0+ZZ];
 186
 187             /* Calculate displacement vector */
 188             dx00             = ix0 - jx0;
 189             dy00             = iy0 - jy0;
 190             dz00             = iz0 - jz0;
 191             dx10             = ix1 - jx0;
 192             dy10             = iy1 - jy0;
 193             dz10             = iz1 - jz0;
 194             dx20             = ix2 - jx0;
 195             dy20             = iy2 - jy0;
 196             dz20             = iz2 - jz0;
 197             dx30             = ix3 - jx0;
 198             dy30             = iy3 - jy0;
 199             dz30             = iz3 - jz0;
 200
 201             /* Calculate squared distance and things based on it */
 202             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 203             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 204             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 205             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 206
 207             rinv00           = gmx_invsqrt(rsq00);
 208             rinv10           = gmx_invsqrt(rsq10);
 209             rinv20           = gmx_invsqrt(rsq20);
 210             rinv30           = gmx_invsqrt(rsq30);
 211
 212             rinvsq10         = rinv10*rinv10;
 213             rinvsq20         = rinv20*rinv20;
 214             rinvsq30         = rinv30*rinv30;
 215
 216             /* Load parameters for j particles */
 217             jq0              = charge[jnr+0];
 218             vdwjidx0         = 2*vdwtype[jnr+0];
 219
 220             /**************************
 221              * CALCULATE INTERACTIONS *
 222              **************************/
 223
 224             r00              = rsq00*rinv00;
 225
 226             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 227             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 228
 229             /* Calculate table index by multiplying r with table scale and truncate to integer */
 230             rt               = r00*vftabscale;
 231             vfitab           = rt;
 232             vfeps            = rt-vfitab;
 233             vfitab           = 2*4*vfitab;
 234
 235             /* CUBIC SPLINE TABLE DISPERSION */
 236             vfitab          += 0;
 237             Y                = vftab[vfitab];
 238             F                = vftab[vfitab+1];
 239             Geps             = vfeps*vftab[vfitab+2];
 240             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 241             Fp               = F+Geps+Heps2;
 242             VV               = Y+vfeps*Fp;
 243             vvdw6            = c6_00*VV;
 244             FF               = Fp+Geps+2.0*Heps2;
 245             fvdw6            = c6_00*FF;
 246
 247             /* CUBIC SPLINE TABLE REPULSION */
 248             Y                = vftab[vfitab+4];
 249             F                = vftab[vfitab+5];
 250             Geps             = vfeps*vftab[vfitab+6];
 251             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 252             Fp               = F+Geps+Heps2;
 253             VV               = Y+vfeps*Fp;
 254             vvdw12           = c12_00*VV;
 255             FF               = Fp+Geps+2.0*Heps2;
 256             fvdw12           = c12_00*FF;
 257             vvdw             = vvdw12+vvdw6;
 258             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 259
 260             /* Update potential sums from outer loop */
 261             vvdwsum         += vvdw;
 262
 263             fscal            = fvdw;
 264
 265             /* Calculate temporary vectorial force */
 266             tx               = fscal*dx00;
 267             ty               = fscal*dy00;
 268             tz               = fscal*dz00;
 269
 270             /* Update vectorial force */
 271             fix0            += tx;
 272             fiy0            += ty;
 273             fiz0            += tz;
 274             f[j_coord_offset+DIM*0+XX] -= tx;
 275             f[j_coord_offset+DIM*0+YY] -= ty;
 276             f[j_coord_offset+DIM*0+ZZ] -= tz;
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             qq10             = iq1*jq0;
 283
 284             /* REACTION-FIELD ELECTROSTATICS */
 285             velec            = qq10*(rinv10+krf*rsq10-crf);
 286             felec            = qq10*(rinv10*rinvsq10-krf2);
 287
 288             /* Update potential sums from outer loop */
 289             velecsum        += velec;
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = fscal*dx10;
 295             ty               = fscal*dy10;
 296             tz               = fscal*dz10;
 297
 298             /* Update vectorial force */
 299             fix1            += tx;
 300             fiy1            += ty;
 301             fiz1            += tz;
 302             f[j_coord_offset+DIM*0+XX] -= tx;
 303             f[j_coord_offset+DIM*0+YY] -= ty;
 304             f[j_coord_offset+DIM*0+ZZ] -= tz;
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             qq20             = iq2*jq0;
 311
 312             /* REACTION-FIELD ELECTROSTATICS */
 313             velec            = qq20*(rinv20+krf*rsq20-crf);
 314             felec            = qq20*(rinv20*rinvsq20-krf2);
 315
 316             /* Update potential sums from outer loop */
 317             velecsum        += velec;
 318
 319             fscal            = felec;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx20;
 323             ty               = fscal*dy20;
 324             tz               = fscal*dz20;
 325
 326             /* Update vectorial force */
 327             fix2            += tx;
 328             fiy2            += ty;
 329             fiz2            += tz;
 330             f[j_coord_offset+DIM*0+XX] -= tx;
 331             f[j_coord_offset+DIM*0+YY] -= ty;
 332             f[j_coord_offset+DIM*0+ZZ] -= tz;
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             qq30             = iq3*jq0;
 339
 340             /* REACTION-FIELD ELECTROSTATICS */
 341             velec            = qq30*(rinv30+krf*rsq30-crf);
 342             felec            = qq30*(rinv30*rinvsq30-krf2);
 343
 344             /* Update potential sums from outer loop */
 345             velecsum        += velec;
 346
 347             fscal            = felec;
 348
 349             /* Calculate temporary vectorial force */
 350             tx               = fscal*dx30;
 351             ty               = fscal*dy30;
 352             tz               = fscal*dz30;
 353
 354             /* Update vectorial force */
 355             fix3            += tx;
 356             fiy3            += ty;
 357             fiz3            += tz;
 358             f[j_coord_offset+DIM*0+XX] -= tx;
 359             f[j_coord_offset+DIM*0+YY] -= ty;
 360             f[j_coord_offset+DIM*0+ZZ] -= tz;
 361
 362             /* Inner loop uses 151 flops */
 363         }
 364         /* End of innermost loop */
 365
 366         tx = ty = tz = 0;
 367         f[i_coord_offset+DIM*0+XX] += fix0;
 368         f[i_coord_offset+DIM*0+YY] += fiy0;
 369         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 370         tx                         += fix0;
 371         ty                         += fiy0;
 372         tz                         += fiz0;
 373         f[i_coord_offset+DIM*1+XX] += fix1;
 374         f[i_coord_offset+DIM*1+YY] += fiy1;
 375         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 376         tx                         += fix1;
 377         ty                         += fiy1;
 378         tz                         += fiz1;
 379         f[i_coord_offset+DIM*2+XX] += fix2;
 380         f[i_coord_offset+DIM*2+YY] += fiy2;
 381         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 382         tx                         += fix2;
 383         ty                         += fiy2;
 384         tz                         += fiz2;
 385         f[i_coord_offset+DIM*3+XX] += fix3;
 386         f[i_coord_offset+DIM*3+YY] += fiy3;
 387         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 388         tx                         += fix3;
 389         ty                         += fiy3;
 390         tz                         += fiz3;
 391         fshift[i_shift_offset+XX]  += tx;
 392         fshift[i_shift_offset+YY]  += ty;
 393         fshift[i_shift_offset+ZZ]  += tz;
 394
 395         ggid                        = gid[iidx];
 396         /* Update potential energies */
 397         kernel_data->energygrp_elec[ggid] += velecsum;
 398         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 399
 400         /* Increment number of inner iterations */
 401         inneriter                  += j_index_end - j_index_start;
 402
 403         /* Outer loop uses 41 flops */
 404     }
 405
 406     /* Increment number of outer iterations */
 407     outeriter        += nri;
 408
 409     /* Update outer/inner flops */
 410
 411     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*151);
 412 }
 413 /*
 414  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_c
 415  * Electrostatics interaction: ReactionField
 416  * VdW interaction:            CubicSplineTable
 417  * Geometry:                   Water4-Particle
 418  * Calculate force/pot:        Force
 419  */
 420 void
 421 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_c
 422                     (t_nblist                    * gmx_restrict       nlist,
 423                      rvec                        * gmx_restrict          xx,
 424                      rvec                        * gmx_restrict          ff,
 425                      t_forcerec                  * gmx_restrict          fr,
 426                      t_mdatoms                   * gmx_restrict     mdatoms,
 427                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 428                      t_nrnb                      * gmx_restrict        nrnb)
 429 {
 430     int              i_shift_offset,i_coord_offset,j_coord_offset;
 431     int              j_index_start,j_index_end;
 432     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 433     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 434     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 435     real             *shiftvec,*fshift,*x,*f;
 436     int              vdwioffset0;
 437     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 438     int              vdwioffset1;
 439     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 440     int              vdwioffset2;
 441     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 442     int              vdwioffset3;
 443     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 444     int              vdwjidx0;
 445     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 446     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 447     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 448     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 449     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 450     real             velec,felec,velecsum,facel,crf,krf,krf2;
 451     real             *charge;
 452     int              nvdwtype;
 453     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 454     int              *vdwtype;
 455     real             *vdwparam;
 456     int              vfitab;
 457     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 458     real             *vftab;
 459
 460     x                = xx[0];
 461     f                = ff[0];
 462
 463     nri              = nlist->nri;
 464     iinr             = nlist->iinr;
 465     jindex           = nlist->jindex;
 466     jjnr             = nlist->jjnr;
 467     shiftidx         = nlist->shift;
 468     gid              = nlist->gid;
 469     shiftvec         = fr->shift_vec[0];
 470     fshift           = fr->fshift[0];
 471     facel            = fr->epsfac;
 472     charge           = mdatoms->chargeA;
 473     krf              = fr->ic->k_rf;
 474     krf2             = krf*2.0;
 475     crf              = fr->ic->c_rf;
 476     nvdwtype         = fr->ntype;
 477     vdwparam         = fr->nbfp;
 478     vdwtype          = mdatoms->typeA;
 479
 480     vftab            = kernel_data->table_vdw->data;
 481     vftabscale       = kernel_data->table_vdw->scale;
 482
 483     /* Setup water-specific parameters */
 484     inr              = nlist->iinr[0];
 485     iq1              = facel*charge[inr+1];
 486     iq2              = facel*charge[inr+2];
 487     iq3              = facel*charge[inr+3];
 488     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 489
 490     outeriter        = 0;
 491     inneriter        = 0;
 492
 493     /* Start outer loop over neighborlists */
 494     for(iidx=0; iidx<nri; iidx++)
 495     {
 496         /* Load shift vector for this list */
 497         i_shift_offset   = DIM*shiftidx[iidx];
 498         shX              = shiftvec[i_shift_offset+XX];
 499         shY              = shiftvec[i_shift_offset+YY];
 500         shZ              = shiftvec[i_shift_offset+ZZ];
 501
 502         /* Load limits for loop over neighbors */
 503         j_index_start    = jindex[iidx];
 504         j_index_end      = jindex[iidx+1];
 505
 506         /* Get outer coordinate index */
 507         inr              = iinr[iidx];
 508         i_coord_offset   = DIM*inr;
 509
 510         /* Load i particle coords and add shift vector */
 511         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 512         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 513         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 514         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 515         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 516         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 517         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 518         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 519         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 520         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 521         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 522         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 523
 524         fix0             = 0.0;
 525         fiy0             = 0.0;
 526         fiz0             = 0.0;
 527         fix1             = 0.0;
 528         fiy1             = 0.0;
 529         fiz1             = 0.0;
 530         fix2             = 0.0;
 531         fiy2             = 0.0;
 532         fiz2             = 0.0;
 533         fix3             = 0.0;
 534         fiy3             = 0.0;
 535         fiz3             = 0.0;
 536
 537         /* Start inner kernel loop */
 538         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 539         {
 540             /* Get j neighbor index, and coordinate index */
 541             jnr              = jjnr[jidx];
 542             j_coord_offset   = DIM*jnr;
 543
 544             /* load j atom coordinates */
 545             jx0              = x[j_coord_offset+DIM*0+XX];
 546             jy0              = x[j_coord_offset+DIM*0+YY];
 547             jz0              = x[j_coord_offset+DIM*0+ZZ];
 548
 549             /* Calculate displacement vector */
 550             dx00             = ix0 - jx0;
 551             dy00             = iy0 - jy0;
 552             dz00             = iz0 - jz0;
 553             dx10             = ix1 - jx0;
 554             dy10             = iy1 - jy0;
 555             dz10             = iz1 - jz0;
 556             dx20             = ix2 - jx0;
 557             dy20             = iy2 - jy0;
 558             dz20             = iz2 - jz0;
 559             dx30             = ix3 - jx0;
 560             dy30             = iy3 - jy0;
 561             dz30             = iz3 - jz0;
 562
 563             /* Calculate squared distance and things based on it */
 564             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 565             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 566             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 567             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 568
 569             rinv00           = gmx_invsqrt(rsq00);
 570             rinv10           = gmx_invsqrt(rsq10);
 571             rinv20           = gmx_invsqrt(rsq20);
 572             rinv30           = gmx_invsqrt(rsq30);
 573
 574             rinvsq10         = rinv10*rinv10;
 575             rinvsq20         = rinv20*rinv20;
 576             rinvsq30         = rinv30*rinv30;
 577
 578             /* Load parameters for j particles */
 579             jq0              = charge[jnr+0];
 580             vdwjidx0         = 2*vdwtype[jnr+0];
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             r00              = rsq00*rinv00;
 587
 588             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 589             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 590
 591             /* Calculate table index by multiplying r with table scale and truncate to integer */
 592             rt               = r00*vftabscale;
 593             vfitab           = rt;
 594             vfeps            = rt-vfitab;
 595             vfitab           = 2*4*vfitab;
 596
 597             /* CUBIC SPLINE TABLE DISPERSION */
 598             vfitab          += 0;
 599             F                = vftab[vfitab+1];
 600             Geps             = vfeps*vftab[vfitab+2];
 601             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 602             Fp               = F+Geps+Heps2;
 603             FF               = Fp+Geps+2.0*Heps2;
 604             fvdw6            = c6_00*FF;
 605
 606             /* CUBIC SPLINE TABLE REPULSION */
 607             F                = vftab[vfitab+5];
 608             Geps             = vfeps*vftab[vfitab+6];
 609             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 610             Fp               = F+Geps+Heps2;
 611             FF               = Fp+Geps+2.0*Heps2;
 612             fvdw12           = c12_00*FF;
 613             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 614
 615             fscal            = fvdw;
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = fscal*dx00;
 619             ty               = fscal*dy00;
 620             tz               = fscal*dz00;
 621
 622             /* Update vectorial force */
 623             fix0            += tx;
 624             fiy0            += ty;
 625             fiz0            += tz;
 626             f[j_coord_offset+DIM*0+XX] -= tx;
 627             f[j_coord_offset+DIM*0+YY] -= ty;
 628             f[j_coord_offset+DIM*0+ZZ] -= tz;
 629
 630             /**************************
 631              * CALCULATE INTERACTIONS *
 632              **************************/
 633
 634             qq10             = iq1*jq0;
 635
 636             /* REACTION-FIELD ELECTROSTATICS */
 637             felec            = qq10*(rinv10*rinvsq10-krf2);
 638
 639             fscal            = felec;
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = fscal*dx10;
 643             ty               = fscal*dy10;
 644             tz               = fscal*dz10;
 645
 646             /* Update vectorial force */
 647             fix1            += tx;
 648             fiy1            += ty;
 649             fiz1            += tz;
 650             f[j_coord_offset+DIM*0+XX] -= tx;
 651             f[j_coord_offset+DIM*0+YY] -= ty;
 652             f[j_coord_offset+DIM*0+ZZ] -= tz;
 653
 654             /**************************
 655              * CALCULATE INTERACTIONS *
 656              **************************/
 657
 658             qq20             = iq2*jq0;
 659
 660             /* REACTION-FIELD ELECTROSTATICS */
 661             felec            = qq20*(rinv20*rinvsq20-krf2);
 662
 663             fscal            = felec;
 664
 665             /* Calculate temporary vectorial force */
 666             tx               = fscal*dx20;
 667             ty               = fscal*dy20;
 668             tz               = fscal*dz20;
 669
 670             /* Update vectorial force */
 671             fix2            += tx;
 672             fiy2            += ty;
 673             fiz2            += tz;
 674             f[j_coord_offset+DIM*0+XX] -= tx;
 675             f[j_coord_offset+DIM*0+YY] -= ty;
 676             f[j_coord_offset+DIM*0+ZZ] -= tz;
 677
 678             /**************************
 679              * CALCULATE INTERACTIONS *
 680              **************************/
 681
 682             qq30             = iq3*jq0;
 683
 684             /* REACTION-FIELD ELECTROSTATICS */
 685             felec            = qq30*(rinv30*rinvsq30-krf2);
 686
 687             fscal            = felec;
 688
 689             /* Calculate temporary vectorial force */
 690             tx               = fscal*dx30;
 691             ty               = fscal*dy30;
 692             tz               = fscal*dz30;
 693
 694             /* Update vectorial force */
 695             fix3            += tx;
 696             fiy3            += ty;
 697             fiz3            += tz;
 698             f[j_coord_offset+DIM*0+XX] -= tx;
 699             f[j_coord_offset+DIM*0+YY] -= ty;
 700             f[j_coord_offset+DIM*0+ZZ] -= tz;
 701
 702             /* Inner loop uses 128 flops */
 703         }
 704         /* End of innermost loop */
 705
 706         tx = ty = tz = 0;
 707         f[i_coord_offset+DIM*0+XX] += fix0;
 708         f[i_coord_offset+DIM*0+YY] += fiy0;
 709         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 710         tx                         += fix0;
 711         ty                         += fiy0;
 712         tz                         += fiz0;
 713         f[i_coord_offset+DIM*1+XX] += fix1;
 714         f[i_coord_offset+DIM*1+YY] += fiy1;
 715         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 716         tx                         += fix1;
 717         ty                         += fiy1;
 718         tz                         += fiz1;
 719         f[i_coord_offset+DIM*2+XX] += fix2;
 720         f[i_coord_offset+DIM*2+YY] += fiy2;
 721         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 722         tx                         += fix2;
 723         ty                         += fiy2;
 724         tz                         += fiz2;
 725         f[i_coord_offset+DIM*3+XX] += fix3;
 726         f[i_coord_offset+DIM*3+YY] += fiy3;
 727         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 728         tx                         += fix3;
 729         ty                         += fiy3;
 730         tz                         += fiz3;
 731         fshift[i_shift_offset+XX]  += tx;
 732         fshift[i_shift_offset+YY]  += ty;
 733         fshift[i_shift_offset+ZZ]  += tz;
 734
 735         /* Increment number of inner iterations */
 736         inneriter                  += j_index_end - j_index_start;
 737
 738         /* Outer loop uses 39 flops */
 739     }
 740
 741     /* Increment number of outer iterations */
 742     outeriter        += nri;
 743
 744     /* Update outer/inner flops */
 745
 746     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*128);
 747 }