src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_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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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  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_ElecCSTab_VdwLJ_GeomW4P1_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwLJ_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     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     vftab            = kernel_data->table_elec->data;
 112     vftabscale       = kernel_data->table_elec->scale;
 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     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     /* Start outer loop over neighborlists */
 125     for(iidx=0; iidx<nri; iidx++)
 126     {
 127         /* Load shift vector for this list */
 128         i_shift_offset   = DIM*shiftidx[iidx];
 129         shX              = shiftvec[i_shift_offset+XX];
 130         shY              = shiftvec[i_shift_offset+YY];
 131         shZ              = shiftvec[i_shift_offset+ZZ];
 132
 133         /* Load limits for loop over neighbors */
 134         j_index_start    = jindex[iidx];
 135         j_index_end      = jindex[iidx+1];
 136
 137         /* Get outer coordinate index */
 138         inr              = iinr[iidx];
 139         i_coord_offset   = DIM*inr;
 140
 141         /* Load i particle coords and add shift vector */
 142         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 143         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 144         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 145         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 146         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 147         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 148         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 149         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 150         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 151         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 152         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 153         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 154
 155         fix0             = 0.0;
 156         fiy0             = 0.0;
 157         fiz0             = 0.0;
 158         fix1             = 0.0;
 159         fiy1             = 0.0;
 160         fiz1             = 0.0;
 161         fix2             = 0.0;
 162         fiy2             = 0.0;
 163         fiz2             = 0.0;
 164         fix3             = 0.0;
 165         fiy3             = 0.0;
 166         fiz3             = 0.0;
 167
 168         /* Reset potential sums */
 169         velecsum         = 0.0;
 170         vvdwsum          = 0.0;
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 174         {
 175             /* Get j neighbor index, and coordinate index */
 176             jnr              = jjnr[jidx];
 177             j_coord_offset   = DIM*jnr;
 178
 179             /* load j atom coordinates */
 180             jx0              = x[j_coord_offset+DIM*0+XX];
 181             jy0              = x[j_coord_offset+DIM*0+YY];
 182             jz0              = x[j_coord_offset+DIM*0+ZZ];
 183
 184             /* Calculate displacement vector */
 185             dx00             = ix0 - jx0;
 186             dy00             = iy0 - jy0;
 187             dz00             = iz0 - jz0;
 188             dx10             = ix1 - jx0;
 189             dy10             = iy1 - jy0;
 190             dz10             = iz1 - jz0;
 191             dx20             = ix2 - jx0;
 192             dy20             = iy2 - jy0;
 193             dz20             = iz2 - jz0;
 194             dx30             = ix3 - jx0;
 195             dy30             = iy3 - jy0;
 196             dz30             = iz3 - jz0;
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 200             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 201             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 202             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 203
 204             rinv10           = gmx_invsqrt(rsq10);
 205             rinv20           = gmx_invsqrt(rsq20);
 206             rinv30           = gmx_invsqrt(rsq30);
 207
 208             rinvsq00         = 1.0/rsq00;
 209
 210             /* Load parameters for j particles */
 211             jq0              = charge[jnr+0];
 212             vdwjidx0         = 2*vdwtype[jnr+0];
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 219             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 220
 221             /* LENNARD-JONES DISPERSION/REPULSION */
 222
 223             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 224             vvdw6            = c6_00*rinvsix;
 225             vvdw12           = c12_00*rinvsix*rinvsix;
 226             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 227             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 228
 229             /* Update potential sums from outer loop */
 230             vvdwsum         += vvdw;
 231
 232             fscal            = fvdw;
 233
 234             /* Calculate temporary vectorial force */
 235             tx               = fscal*dx00;
 236             ty               = fscal*dy00;
 237             tz               = fscal*dz00;
 238
 239             /* Update vectorial force */
 240             fix0            += tx;
 241             fiy0            += ty;
 242             fiz0            += tz;
 243             f[j_coord_offset+DIM*0+XX] -= tx;
 244             f[j_coord_offset+DIM*0+YY] -= ty;
 245             f[j_coord_offset+DIM*0+ZZ] -= tz;
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             r10              = rsq10*rinv10;
 252
 253             qq10             = iq1*jq0;
 254
 255             /* Calculate table index by multiplying r with table scale and truncate to integer */
 256             rt               = r10*vftabscale;
 257             vfitab           = rt;
 258             vfeps            = rt-vfitab;
 259             vfitab           = 1*4*vfitab;
 260
 261             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 262             Y                = vftab[vfitab];
 263             F                = vftab[vfitab+1];
 264             Geps             = vfeps*vftab[vfitab+2];
 265             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 266             Fp               = F+Geps+Heps2;
 267             VV               = Y+vfeps*Fp;
 268             velec            = qq10*VV;
 269             FF               = Fp+Geps+2.0*Heps2;
 270             felec            = -qq10*FF*vftabscale*rinv10;
 271
 272             /* Update potential sums from outer loop */
 273             velecsum        += velec;
 274
 275             fscal            = felec;
 276
 277             /* Calculate temporary vectorial force */
 278             tx               = fscal*dx10;
 279             ty               = fscal*dy10;
 280             tz               = fscal*dz10;
 281
 282             /* Update vectorial force */
 283             fix1            += tx;
 284             fiy1            += ty;
 285             fiz1            += tz;
 286             f[j_coord_offset+DIM*0+XX] -= tx;
 287             f[j_coord_offset+DIM*0+YY] -= ty;
 288             f[j_coord_offset+DIM*0+ZZ] -= tz;
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             r20              = rsq20*rinv20;
 295
 296             qq20             = iq2*jq0;
 297
 298             /* Calculate table index by multiplying r with table scale and truncate to integer */
 299             rt               = r20*vftabscale;
 300             vfitab           = rt;
 301             vfeps            = rt-vfitab;
 302             vfitab           = 1*4*vfitab;
 303
 304             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 305             Y                = vftab[vfitab];
 306             F                = vftab[vfitab+1];
 307             Geps             = vfeps*vftab[vfitab+2];
 308             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 309             Fp               = F+Geps+Heps2;
 310             VV               = Y+vfeps*Fp;
 311             velec            = qq20*VV;
 312             FF               = Fp+Geps+2.0*Heps2;
 313             felec            = -qq20*FF*vftabscale*rinv20;
 314
 315             /* Update potential sums from outer loop */
 316             velecsum        += velec;
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = fscal*dx20;
 322             ty               = fscal*dy20;
 323             tz               = fscal*dz20;
 324
 325             /* Update vectorial force */
 326             fix2            += tx;
 327             fiy2            += ty;
 328             fiz2            += tz;
 329             f[j_coord_offset+DIM*0+XX] -= tx;
 330             f[j_coord_offset+DIM*0+YY] -= ty;
 331             f[j_coord_offset+DIM*0+ZZ] -= tz;
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             r30              = rsq30*rinv30;
 338
 339             qq30             = iq3*jq0;
 340
 341             /* Calculate table index by multiplying r with table scale and truncate to integer */
 342             rt               = r30*vftabscale;
 343             vfitab           = rt;
 344             vfeps            = rt-vfitab;
 345             vfitab           = 1*4*vfitab;
 346
 347             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 348             Y                = vftab[vfitab];
 349             F                = vftab[vfitab+1];
 350             Geps             = vfeps*vftab[vfitab+2];
 351             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 352             Fp               = F+Geps+Heps2;
 353             VV               = Y+vfeps*Fp;
 354             velec            = qq30*VV;
 355             FF               = Fp+Geps+2.0*Heps2;
 356             felec            = -qq30*FF*vftabscale*rinv30;
 357
 358             /* Update potential sums from outer loop */
 359             velecsum        += velec;
 360
 361             fscal            = felec;
 362
 363             /* Calculate temporary vectorial force */
 364             tx               = fscal*dx30;
 365             ty               = fscal*dy30;
 366             tz               = fscal*dz30;
 367
 368             /* Update vectorial force */
 369             fix3            += tx;
 370             fiy3            += ty;
 371             fiz3            += tz;
 372             f[j_coord_offset+DIM*0+XX] -= tx;
 373             f[j_coord_offset+DIM*0+YY] -= ty;
 374             f[j_coord_offset+DIM*0+ZZ] -= tz;
 375
 376             /* Inner loop uses 158 flops */
 377         }
 378         /* End of innermost loop */
 379
 380         tx = ty = tz = 0;
 381         f[i_coord_offset+DIM*0+XX] += fix0;
 382         f[i_coord_offset+DIM*0+YY] += fiy0;
 383         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 384         tx                         += fix0;
 385         ty                         += fiy0;
 386         tz                         += fiz0;
 387         f[i_coord_offset+DIM*1+XX] += fix1;
 388         f[i_coord_offset+DIM*1+YY] += fiy1;
 389         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 390         tx                         += fix1;
 391         ty                         += fiy1;
 392         tz                         += fiz1;
 393         f[i_coord_offset+DIM*2+XX] += fix2;
 394         f[i_coord_offset+DIM*2+YY] += fiy2;
 395         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 396         tx                         += fix2;
 397         ty                         += fiy2;
 398         tz                         += fiz2;
 399         f[i_coord_offset+DIM*3+XX] += fix3;
 400         f[i_coord_offset+DIM*3+YY] += fiy3;
 401         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 402         tx                         += fix3;
 403         ty                         += fiy3;
 404         tz                         += fiz3;
 405         fshift[i_shift_offset+XX]  += tx;
 406         fshift[i_shift_offset+YY]  += ty;
 407         fshift[i_shift_offset+ZZ]  += tz;
 408
 409         ggid                        = gid[iidx];
 410         /* Update potential energies */
 411         kernel_data->energygrp_elec[ggid] += velecsum;
 412         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 413
 414         /* Increment number of inner iterations */
 415         inneriter                  += j_index_end - j_index_start;
 416
 417         /* Outer loop uses 41 flops */
 418     }
 419
 420     /* Increment number of outer iterations */
 421     outeriter        += nri;
 422
 423     /* Update outer/inner flops */
 424
 425     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*158);
 426 }
 427 /*
 428  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_c
 429  * Electrostatics interaction: CubicSplineTable
 430  * VdW interaction:            LennardJones
 431  * Geometry:                   Water4-Particle
 432  * Calculate force/pot:        Force
 433  */
 434 void
 435 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_c
 436                     (t_nblist                    * gmx_restrict       nlist,
 437                      rvec                        * gmx_restrict          xx,
 438                      rvec                        * gmx_restrict          ff,
 439                      t_forcerec                  * gmx_restrict          fr,
 440                      t_mdatoms                   * gmx_restrict     mdatoms,
 441                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 442                      t_nrnb                      * gmx_restrict        nrnb)
 443 {
 444     int              i_shift_offset,i_coord_offset,j_coord_offset;
 445     int              j_index_start,j_index_end;
 446     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 447     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 448     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 449     real             *shiftvec,*fshift,*x,*f;
 450     int              vdwioffset0;
 451     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 452     int              vdwioffset1;
 453     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 454     int              vdwioffset2;
 455     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 456     int              vdwioffset3;
 457     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 458     int              vdwjidx0;
 459     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 460     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 461     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 462     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 463     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 464     real             velec,felec,velecsum,facel,crf,krf,krf2;
 465     real             *charge;
 466     int              nvdwtype;
 467     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 468     int              *vdwtype;
 469     real             *vdwparam;
 470     int              vfitab;
 471     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 472     real             *vftab;
 473
 474     x                = xx[0];
 475     f                = ff[0];
 476
 477     nri              = nlist->nri;
 478     iinr             = nlist->iinr;
 479     jindex           = nlist->jindex;
 480     jjnr             = nlist->jjnr;
 481     shiftidx         = nlist->shift;
 482     gid              = nlist->gid;
 483     shiftvec         = fr->shift_vec[0];
 484     fshift           = fr->fshift[0];
 485     facel            = fr->epsfac;
 486     charge           = mdatoms->chargeA;
 487     nvdwtype         = fr->ntype;
 488     vdwparam         = fr->nbfp;
 489     vdwtype          = mdatoms->typeA;
 490
 491     vftab            = kernel_data->table_elec->data;
 492     vftabscale       = kernel_data->table_elec->scale;
 493
 494     /* Setup water-specific parameters */
 495     inr              = nlist->iinr[0];
 496     iq1              = facel*charge[inr+1];
 497     iq2              = facel*charge[inr+2];
 498     iq3              = facel*charge[inr+3];
 499     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 500
 501     outeriter        = 0;
 502     inneriter        = 0;
 503
 504     /* Start outer loop over neighborlists */
 505     for(iidx=0; iidx<nri; iidx++)
 506     {
 507         /* Load shift vector for this list */
 508         i_shift_offset   = DIM*shiftidx[iidx];
 509         shX              = shiftvec[i_shift_offset+XX];
 510         shY              = shiftvec[i_shift_offset+YY];
 511         shZ              = shiftvec[i_shift_offset+ZZ];
 512
 513         /* Load limits for loop over neighbors */
 514         j_index_start    = jindex[iidx];
 515         j_index_end      = jindex[iidx+1];
 516
 517         /* Get outer coordinate index */
 518         inr              = iinr[iidx];
 519         i_coord_offset   = DIM*inr;
 520
 521         /* Load i particle coords and add shift vector */
 522         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 523         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 524         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 525         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 526         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 527         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 528         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 529         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 530         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 531         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 532         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 533         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 534
 535         fix0             = 0.0;
 536         fiy0             = 0.0;
 537         fiz0             = 0.0;
 538         fix1             = 0.0;
 539         fiy1             = 0.0;
 540         fiz1             = 0.0;
 541         fix2             = 0.0;
 542         fiy2             = 0.0;
 543         fiz2             = 0.0;
 544         fix3             = 0.0;
 545         fiy3             = 0.0;
 546         fiz3             = 0.0;
 547
 548         /* Start inner kernel loop */
 549         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 550         {
 551             /* Get j neighbor index, and coordinate index */
 552             jnr              = jjnr[jidx];
 553             j_coord_offset   = DIM*jnr;
 554
 555             /* load j atom coordinates */
 556             jx0              = x[j_coord_offset+DIM*0+XX];
 557             jy0              = x[j_coord_offset+DIM*0+YY];
 558             jz0              = x[j_coord_offset+DIM*0+ZZ];
 559
 560             /* Calculate displacement vector */
 561             dx00             = ix0 - jx0;
 562             dy00             = iy0 - jy0;
 563             dz00             = iz0 - jz0;
 564             dx10             = ix1 - jx0;
 565             dy10             = iy1 - jy0;
 566             dz10             = iz1 - jz0;
 567             dx20             = ix2 - jx0;
 568             dy20             = iy2 - jy0;
 569             dz20             = iz2 - jz0;
 570             dx30             = ix3 - jx0;
 571             dy30             = iy3 - jy0;
 572             dz30             = iz3 - jz0;
 573
 574             /* Calculate squared distance and things based on it */
 575             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 576             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 577             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 578             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 579
 580             rinv10           = gmx_invsqrt(rsq10);
 581             rinv20           = gmx_invsqrt(rsq20);
 582             rinv30           = gmx_invsqrt(rsq30);
 583
 584             rinvsq00         = 1.0/rsq00;
 585
 586             /* Load parameters for j particles */
 587             jq0              = charge[jnr+0];
 588             vdwjidx0         = 2*vdwtype[jnr+0];
 589
 590             /**************************
 591              * CALCULATE INTERACTIONS *
 592              **************************/
 593
 594             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 595             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 596
 597             /* LENNARD-JONES DISPERSION/REPULSION */
 598
 599             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 600             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 601
 602             fscal            = fvdw;
 603
 604             /* Calculate temporary vectorial force */
 605             tx               = fscal*dx00;
 606             ty               = fscal*dy00;
 607             tz               = fscal*dz00;
 608
 609             /* Update vectorial force */
 610             fix0            += tx;
 611             fiy0            += ty;
 612             fiz0            += tz;
 613             f[j_coord_offset+DIM*0+XX] -= tx;
 614             f[j_coord_offset+DIM*0+YY] -= ty;
 615             f[j_coord_offset+DIM*0+ZZ] -= tz;
 616
 617             /**************************
 618              * CALCULATE INTERACTIONS *
 619              **************************/
 620
 621             r10              = rsq10*rinv10;
 622
 623             qq10             = iq1*jq0;
 624
 625             /* Calculate table index by multiplying r with table scale and truncate to integer */
 626             rt               = r10*vftabscale;
 627             vfitab           = rt;
 628             vfeps            = rt-vfitab;
 629             vfitab           = 1*4*vfitab;
 630
 631             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 632             F                = vftab[vfitab+1];
 633             Geps             = vfeps*vftab[vfitab+2];
 634             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 635             Fp               = F+Geps+Heps2;
 636             FF               = Fp+Geps+2.0*Heps2;
 637             felec            = -qq10*FF*vftabscale*rinv10;
 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             r20              = rsq20*rinv20;
 659
 660             qq20             = iq2*jq0;
 661
 662             /* Calculate table index by multiplying r with table scale and truncate to integer */
 663             rt               = r20*vftabscale;
 664             vfitab           = rt;
 665             vfeps            = rt-vfitab;
 666             vfitab           = 1*4*vfitab;
 667
 668             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 669             F                = vftab[vfitab+1];
 670             Geps             = vfeps*vftab[vfitab+2];
 671             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 672             Fp               = F+Geps+Heps2;
 673             FF               = Fp+Geps+2.0*Heps2;
 674             felec            = -qq20*FF*vftabscale*rinv20;
 675
 676             fscal            = felec;
 677
 678             /* Calculate temporary vectorial force */
 679             tx               = fscal*dx20;
 680             ty               = fscal*dy20;
 681             tz               = fscal*dz20;
 682
 683             /* Update vectorial force */
 684             fix2            += tx;
 685             fiy2            += ty;
 686             fiz2            += tz;
 687             f[j_coord_offset+DIM*0+XX] -= tx;
 688             f[j_coord_offset+DIM*0+YY] -= ty;
 689             f[j_coord_offset+DIM*0+ZZ] -= tz;
 690
 691             /**************************
 692              * CALCULATE INTERACTIONS *
 693              **************************/
 694
 695             r30              = rsq30*rinv30;
 696
 697             qq30             = iq3*jq0;
 698
 699             /* Calculate table index by multiplying r with table scale and truncate to integer */
 700             rt               = r30*vftabscale;
 701             vfitab           = rt;
 702             vfeps            = rt-vfitab;
 703             vfitab           = 1*4*vfitab;
 704
 705             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 706             F                = vftab[vfitab+1];
 707             Geps             = vfeps*vftab[vfitab+2];
 708             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 709             Fp               = F+Geps+Heps2;
 710             FF               = Fp+Geps+2.0*Heps2;
 711             felec            = -qq30*FF*vftabscale*rinv30;
 712
 713             fscal            = felec;
 714
 715             /* Calculate temporary vectorial force */
 716             tx               = fscal*dx30;
 717             ty               = fscal*dy30;
 718             tz               = fscal*dz30;
 719
 720             /* Update vectorial force */
 721             fix3            += tx;
 722             fiy3            += ty;
 723             fiz3            += tz;
 724             f[j_coord_offset+DIM*0+XX] -= tx;
 725             f[j_coord_offset+DIM*0+YY] -= ty;
 726             f[j_coord_offset+DIM*0+ZZ] -= tz;
 727
 728             /* Inner loop uses 141 flops */
 729         }
 730         /* End of innermost loop */
 731
 732         tx = ty = tz = 0;
 733         f[i_coord_offset+DIM*0+XX] += fix0;
 734         f[i_coord_offset+DIM*0+YY] += fiy0;
 735         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 736         tx                         += fix0;
 737         ty                         += fiy0;
 738         tz                         += fiz0;
 739         f[i_coord_offset+DIM*1+XX] += fix1;
 740         f[i_coord_offset+DIM*1+YY] += fiy1;
 741         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 742         tx                         += fix1;
 743         ty                         += fiy1;
 744         tz                         += fiz1;
 745         f[i_coord_offset+DIM*2+XX] += fix2;
 746         f[i_coord_offset+DIM*2+YY] += fiy2;
 747         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 748         tx                         += fix2;
 749         ty                         += fiy2;
 750         tz                         += fiz2;
 751         f[i_coord_offset+DIM*3+XX] += fix3;
 752         f[i_coord_offset+DIM*3+YY] += fiy3;
 753         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 754         tx                         += fix3;
 755         ty                         += fiy3;
 756         tz                         += fiz3;
 757         fshift[i_shift_offset+XX]  += tx;
 758         fshift[i_shift_offset+YY]  += ty;
 759         fshift[i_shift_offset+ZZ]  += tz;
 760
 761         /* Increment number of inner iterations */
 762         inneriter                  += j_index_end - j_index_start;
 763
 764         /* Outer loop uses 39 flops */
 765     }
 766
 767     /* Increment number of outer iterations */
 768     outeriter        += nri;
 769
 770     /* Update outer/inner flops */
 771
 772     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*141);
 773 }