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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  17  * Lesser General Public License for more details.
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  84     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  85     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  86     real             velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     int              nvdwtype;
  89     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92     int              vfitab;
  93     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  94     real             *vftab;
  95
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = fr->epsfac;
 108     charge           = mdatoms->chargeA;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     vftab            = kernel_data->table_elec->data;
 114     vftabscale       = kernel_data->table_elec->scale;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq1              = facel*charge[inr+1];
 119     iq2              = facel*charge[inr+2];
 120     iq3              = facel*charge[inr+3];
 121     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131         shX              = shiftvec[i_shift_offset+XX];
 132         shY              = shiftvec[i_shift_offset+YY];
 133         shZ              = shiftvec[i_shift_offset+ZZ];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 145         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 146         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 147         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 148         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 149         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 150         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 151         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 152         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 153         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 154         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 155         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 156
 157         fix0             = 0.0;
 158         fiy0             = 0.0;
 159         fiz0             = 0.0;
 160         fix1             = 0.0;
 161         fiy1             = 0.0;
 162         fiz1             = 0.0;
 163         fix2             = 0.0;
 164         fiy2             = 0.0;
 165         fiz2             = 0.0;
 166         fix3             = 0.0;
 167         fiy3             = 0.0;
 168         fiz3             = 0.0;
 169
 170         /* Reset potential sums */
 171         velecsum         = 0.0;
 172         vvdwsum          = 0.0;
 173
 174         /* Start inner kernel loop */
 175         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 176         {
 177             /* Get j neighbor index, and coordinate index */
 178             jnr              = jjnr[jidx];
 179             j_coord_offset   = DIM*jnr;
 180
 181             /* load j atom coordinates */
 182             jx0              = x[j_coord_offset+DIM*0+XX];
 183             jy0              = x[j_coord_offset+DIM*0+YY];
 184             jz0              = x[j_coord_offset+DIM*0+ZZ];
 185
 186             /* Calculate displacement vector */
 187             dx00             = ix0 - jx0;
 188             dy00             = iy0 - jy0;
 189             dz00             = iz0 - jz0;
 190             dx10             = ix1 - jx0;
 191             dy10             = iy1 - jy0;
 192             dz10             = iz1 - jz0;
 193             dx20             = ix2 - jx0;
 194             dy20             = iy2 - jy0;
 195             dz20             = iz2 - jz0;
 196             dx30             = ix3 - jx0;
 197             dy30             = iy3 - jy0;
 198             dz30             = iz3 - jz0;
 199
 200             /* Calculate squared distance and things based on it */
 201             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 202             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 203             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 204             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 205
 206             rinv10           = gmx_invsqrt(rsq10);
 207             rinv20           = gmx_invsqrt(rsq20);
 208             rinv30           = gmx_invsqrt(rsq30);
 209
 210             rinvsq00         = 1.0/rsq00;
 211
 212             /* Load parameters for j particles */
 213             jq0              = charge[jnr+0];
 214             vdwjidx0         = 2*vdwtype[jnr+0];
 215
 216             /**************************
 217              * CALCULATE INTERACTIONS *
 218              **************************/
 219
 220             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 221             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 222
 223             /* LENNARD-JONES DISPERSION/REPULSION */
 224
 225             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 226             vvdw6            = c6_00*rinvsix;
 227             vvdw12           = c12_00*rinvsix*rinvsix;
 228             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 229             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 230
 231             /* Update potential sums from outer loop */
 232             vvdwsum         += vvdw;
 233
 234             fscal            = fvdw;
 235
 236             /* Calculate temporary vectorial force */
 237             tx               = fscal*dx00;
 238             ty               = fscal*dy00;
 239             tz               = fscal*dz00;
 240
 241             /* Update vectorial force */
 242             fix0            += tx;
 243             fiy0            += ty;
 244             fiz0            += tz;
 245             f[j_coord_offset+DIM*0+XX] -= tx;
 246             f[j_coord_offset+DIM*0+YY] -= ty;
 247             f[j_coord_offset+DIM*0+ZZ] -= tz;
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             r10              = rsq10*rinv10;
 254
 255             qq10             = iq1*jq0;
 256
 257             /* Calculate table index by multiplying r with table scale and truncate to integer */
 258             rt               = r10*vftabscale;
 259             vfitab           = rt;
 260             vfeps            = rt-vfitab;
 261             vfitab           = 1*4*vfitab;
 262
 263             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 264             Y                = vftab[vfitab];
 265             F                = vftab[vfitab+1];
 266             Geps             = vfeps*vftab[vfitab+2];
 267             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 268             Fp               = F+Geps+Heps2;
 269             VV               = Y+vfeps*Fp;
 270             velec            = qq10*VV;
 271             FF               = Fp+Geps+2.0*Heps2;
 272             felec            = -qq10*FF*vftabscale*rinv10;
 273
 274             /* Update potential sums from outer loop */
 275             velecsum        += velec;
 276
 277             fscal            = felec;
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = fscal*dx10;
 281             ty               = fscal*dy10;
 282             tz               = fscal*dz10;
 283
 284             /* Update vectorial force */
 285             fix1            += tx;
 286             fiy1            += ty;
 287             fiz1            += tz;
 288             f[j_coord_offset+DIM*0+XX] -= tx;
 289             f[j_coord_offset+DIM*0+YY] -= ty;
 290             f[j_coord_offset+DIM*0+ZZ] -= tz;
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             r20              = rsq20*rinv20;
 297
 298             qq20             = iq2*jq0;
 299
 300             /* Calculate table index by multiplying r with table scale and truncate to integer */
 301             rt               = r20*vftabscale;
 302             vfitab           = rt;
 303             vfeps            = rt-vfitab;
 304             vfitab           = 1*4*vfitab;
 305
 306             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 307             Y                = vftab[vfitab];
 308             F                = vftab[vfitab+1];
 309             Geps             = vfeps*vftab[vfitab+2];
 310             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 311             Fp               = F+Geps+Heps2;
 312             VV               = Y+vfeps*Fp;
 313             velec            = qq20*VV;
 314             FF               = Fp+Geps+2.0*Heps2;
 315             felec            = -qq20*FF*vftabscale*rinv20;
 316
 317             /* Update potential sums from outer loop */
 318             velecsum        += velec;
 319
 320             fscal            = felec;
 321
 322             /* Calculate temporary vectorial force */
 323             tx               = fscal*dx20;
 324             ty               = fscal*dy20;
 325             tz               = fscal*dz20;
 326
 327             /* Update vectorial force */
 328             fix2            += tx;
 329             fiy2            += ty;
 330             fiz2            += tz;
 331             f[j_coord_offset+DIM*0+XX] -= tx;
 332             f[j_coord_offset+DIM*0+YY] -= ty;
 333             f[j_coord_offset+DIM*0+ZZ] -= tz;
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             r30              = rsq30*rinv30;
 340
 341             qq30             = iq3*jq0;
 342
 343             /* Calculate table index by multiplying r with table scale and truncate to integer */
 344             rt               = r30*vftabscale;
 345             vfitab           = rt;
 346             vfeps            = rt-vfitab;
 347             vfitab           = 1*4*vfitab;
 348
 349             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 350             Y                = vftab[vfitab];
 351             F                = vftab[vfitab+1];
 352             Geps             = vfeps*vftab[vfitab+2];
 353             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 354             Fp               = F+Geps+Heps2;
 355             VV               = Y+vfeps*Fp;
 356             velec            = qq30*VV;
 357             FF               = Fp+Geps+2.0*Heps2;
 358             felec            = -qq30*FF*vftabscale*rinv30;
 359
 360             /* Update potential sums from outer loop */
 361             velecsum        += velec;
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = fscal*dx30;
 367             ty               = fscal*dy30;
 368             tz               = fscal*dz30;
 369
 370             /* Update vectorial force */
 371             fix3            += tx;
 372             fiy3            += ty;
 373             fiz3            += tz;
 374             f[j_coord_offset+DIM*0+XX] -= tx;
 375             f[j_coord_offset+DIM*0+YY] -= ty;
 376             f[j_coord_offset+DIM*0+ZZ] -= tz;
 377
 378             /* Inner loop uses 158 flops */
 379         }
 380         /* End of innermost loop */
 381
 382         tx = ty = tz = 0;
 383         f[i_coord_offset+DIM*0+XX] += fix0;
 384         f[i_coord_offset+DIM*0+YY] += fiy0;
 385         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 386         tx                         += fix0;
 387         ty                         += fiy0;
 388         tz                         += fiz0;
 389         f[i_coord_offset+DIM*1+XX] += fix1;
 390         f[i_coord_offset+DIM*1+YY] += fiy1;
 391         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 392         tx                         += fix1;
 393         ty                         += fiy1;
 394         tz                         += fiz1;
 395         f[i_coord_offset+DIM*2+XX] += fix2;
 396         f[i_coord_offset+DIM*2+YY] += fiy2;
 397         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 398         tx                         += fix2;
 399         ty                         += fiy2;
 400         tz                         += fiz2;
 401         f[i_coord_offset+DIM*3+XX] += fix3;
 402         f[i_coord_offset+DIM*3+YY] += fiy3;
 403         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 404         tx                         += fix3;
 405         ty                         += fiy3;
 406         tz                         += fiz3;
 407         fshift[i_shift_offset+XX]  += tx;
 408         fshift[i_shift_offset+YY]  += ty;
 409         fshift[i_shift_offset+ZZ]  += tz;
 410
 411         ggid                        = gid[iidx];
 412         /* Update potential energies */
 413         kernel_data->energygrp_elec[ggid] += velecsum;
 414         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 415
 416         /* Increment number of inner iterations */
 417         inneriter                  += j_index_end - j_index_start;
 418
 419         /* Outer loop uses 41 flops */
 420     }
 421
 422     /* Increment number of outer iterations */
 423     outeriter        += nri;
 424
 425     /* Update outer/inner flops */
 426
 427     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*158);
 428 }
 429 /*
 430  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_c
 431  * Electrostatics interaction: CubicSplineTable
 432  * VdW interaction:            LennardJones
 433  * Geometry:                   Water4-Particle
 434  * Calculate force/pot:        Force
 435  */
 436 void
 437 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_c
 438                     (t_nblist                    * gmx_restrict       nlist,
 439                      rvec                        * gmx_restrict          xx,
 440                      rvec                        * gmx_restrict          ff,
 441                      t_forcerec                  * gmx_restrict          fr,
 442                      t_mdatoms                   * gmx_restrict     mdatoms,
 443                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 444                      t_nrnb                      * gmx_restrict        nrnb)
 445 {
 446     int              i_shift_offset,i_coord_offset,j_coord_offset;
 447     int              j_index_start,j_index_end;
 448     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 449     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 450     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 451     real             *shiftvec,*fshift,*x,*f;
 452     int              vdwioffset0;
 453     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 454     int              vdwioffset1;
 455     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 456     int              vdwioffset2;
 457     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 458     int              vdwioffset3;
 459     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 460     int              vdwjidx0;
 461     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 462     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 463     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 464     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 465     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 466     real             velec,felec,velecsum,facel,crf,krf,krf2;
 467     real             *charge;
 468     int              nvdwtype;
 469     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 470     int              *vdwtype;
 471     real             *vdwparam;
 472     int              vfitab;
 473     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 474     real             *vftab;
 475
 476     x                = xx[0];
 477     f                = ff[0];
 478
 479     nri              = nlist->nri;
 480     iinr             = nlist->iinr;
 481     jindex           = nlist->jindex;
 482     jjnr             = nlist->jjnr;
 483     shiftidx         = nlist->shift;
 484     gid              = nlist->gid;
 485     shiftvec         = fr->shift_vec[0];
 486     fshift           = fr->fshift[0];
 487     facel            = fr->epsfac;
 488     charge           = mdatoms->chargeA;
 489     nvdwtype         = fr->ntype;
 490     vdwparam         = fr->nbfp;
 491     vdwtype          = mdatoms->typeA;
 492
 493     vftab            = kernel_data->table_elec->data;
 494     vftabscale       = kernel_data->table_elec->scale;
 495
 496     /* Setup water-specific parameters */
 497     inr              = nlist->iinr[0];
 498     iq1              = facel*charge[inr+1];
 499     iq2              = facel*charge[inr+2];
 500     iq3              = facel*charge[inr+3];
 501     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 502
 503     outeriter        = 0;
 504     inneriter        = 0;
 505
 506     /* Start outer loop over neighborlists */
 507     for(iidx=0; iidx<nri; iidx++)
 508     {
 509         /* Load shift vector for this list */
 510         i_shift_offset   = DIM*shiftidx[iidx];
 511         shX              = shiftvec[i_shift_offset+XX];
 512         shY              = shiftvec[i_shift_offset+YY];
 513         shZ              = shiftvec[i_shift_offset+ZZ];
 514
 515         /* Load limits for loop over neighbors */
 516         j_index_start    = jindex[iidx];
 517         j_index_end      = jindex[iidx+1];
 518
 519         /* Get outer coordinate index */
 520         inr              = iinr[iidx];
 521         i_coord_offset   = DIM*inr;
 522
 523         /* Load i particle coords and add shift vector */
 524         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 525         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 526         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 527         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 528         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 529         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 530         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 531         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 532         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 533         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 534         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 535         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 536
 537         fix0             = 0.0;
 538         fiy0             = 0.0;
 539         fiz0             = 0.0;
 540         fix1             = 0.0;
 541         fiy1             = 0.0;
 542         fiz1             = 0.0;
 543         fix2             = 0.0;
 544         fiy2             = 0.0;
 545         fiz2             = 0.0;
 546         fix3             = 0.0;
 547         fiy3             = 0.0;
 548         fiz3             = 0.0;
 549
 550         /* Start inner kernel loop */
 551         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 552         {
 553             /* Get j neighbor index, and coordinate index */
 554             jnr              = jjnr[jidx];
 555             j_coord_offset   = DIM*jnr;
 556
 557             /* load j atom coordinates */
 558             jx0              = x[j_coord_offset+DIM*0+XX];
 559             jy0              = x[j_coord_offset+DIM*0+YY];
 560             jz0              = x[j_coord_offset+DIM*0+ZZ];
 561
 562             /* Calculate displacement vector */
 563             dx00             = ix0 - jx0;
 564             dy00             = iy0 - jy0;
 565             dz00             = iz0 - jz0;
 566             dx10             = ix1 - jx0;
 567             dy10             = iy1 - jy0;
 568             dz10             = iz1 - jz0;
 569             dx20             = ix2 - jx0;
 570             dy20             = iy2 - jy0;
 571             dz20             = iz2 - jz0;
 572             dx30             = ix3 - jx0;
 573             dy30             = iy3 - jy0;
 574             dz30             = iz3 - jz0;
 575
 576             /* Calculate squared distance and things based on it */
 577             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 578             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 579             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 580             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 581
 582             rinv10           = gmx_invsqrt(rsq10);
 583             rinv20           = gmx_invsqrt(rsq20);
 584             rinv30           = gmx_invsqrt(rsq30);
 585
 586             rinvsq00         = 1.0/rsq00;
 587
 588             /* Load parameters for j particles */
 589             jq0              = charge[jnr+0];
 590             vdwjidx0         = 2*vdwtype[jnr+0];
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 597             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 598
 599             /* LENNARD-JONES DISPERSION/REPULSION */
 600
 601             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 602             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 603
 604             fscal            = fvdw;
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = fscal*dx00;
 608             ty               = fscal*dy00;
 609             tz               = fscal*dz00;
 610
 611             /* Update vectorial force */
 612             fix0            += tx;
 613             fiy0            += ty;
 614             fiz0            += tz;
 615             f[j_coord_offset+DIM*0+XX] -= tx;
 616             f[j_coord_offset+DIM*0+YY] -= ty;
 617             f[j_coord_offset+DIM*0+ZZ] -= tz;
 618
 619             /**************************
 620              * CALCULATE INTERACTIONS *
 621              **************************/
 622
 623             r10              = rsq10*rinv10;
 624
 625             qq10             = iq1*jq0;
 626
 627             /* Calculate table index by multiplying r with table scale and truncate to integer */
 628             rt               = r10*vftabscale;
 629             vfitab           = rt;
 630             vfeps            = rt-vfitab;
 631             vfitab           = 1*4*vfitab;
 632
 633             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 634             F                = vftab[vfitab+1];
 635             Geps             = vfeps*vftab[vfitab+2];
 636             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 637             Fp               = F+Geps+Heps2;
 638             FF               = Fp+Geps+2.0*Heps2;
 639             felec            = -qq10*FF*vftabscale*rinv10;
 640
 641             fscal            = felec;
 642
 643             /* Calculate temporary vectorial force */
 644             tx               = fscal*dx10;
 645             ty               = fscal*dy10;
 646             tz               = fscal*dz10;
 647
 648             /* Update vectorial force */
 649             fix1            += tx;
 650             fiy1            += ty;
 651             fiz1            += tz;
 652             f[j_coord_offset+DIM*0+XX] -= tx;
 653             f[j_coord_offset+DIM*0+YY] -= ty;
 654             f[j_coord_offset+DIM*0+ZZ] -= tz;
 655
 656             /**************************
 657              * CALCULATE INTERACTIONS *
 658              **************************/
 659
 660             r20              = rsq20*rinv20;
 661
 662             qq20             = iq2*jq0;
 663
 664             /* Calculate table index by multiplying r with table scale and truncate to integer */
 665             rt               = r20*vftabscale;
 666             vfitab           = rt;
 667             vfeps            = rt-vfitab;
 668             vfitab           = 1*4*vfitab;
 669
 670             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 671             F                = vftab[vfitab+1];
 672             Geps             = vfeps*vftab[vfitab+2];
 673             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 674             Fp               = F+Geps+Heps2;
 675             FF               = Fp+Geps+2.0*Heps2;
 676             felec            = -qq20*FF*vftabscale*rinv20;
 677
 678             fscal            = felec;
 679
 680             /* Calculate temporary vectorial force */
 681             tx               = fscal*dx20;
 682             ty               = fscal*dy20;
 683             tz               = fscal*dz20;
 684
 685             /* Update vectorial force */
 686             fix2            += tx;
 687             fiy2            += ty;
 688             fiz2            += tz;
 689             f[j_coord_offset+DIM*0+XX] -= tx;
 690             f[j_coord_offset+DIM*0+YY] -= ty;
 691             f[j_coord_offset+DIM*0+ZZ] -= tz;
 692
 693             /**************************
 694              * CALCULATE INTERACTIONS *
 695              **************************/
 696
 697             r30              = rsq30*rinv30;
 698
 699             qq30             = iq3*jq0;
 700
 701             /* Calculate table index by multiplying r with table scale and truncate to integer */
 702             rt               = r30*vftabscale;
 703             vfitab           = rt;
 704             vfeps            = rt-vfitab;
 705             vfitab           = 1*4*vfitab;
 706
 707             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 708             F                = vftab[vfitab+1];
 709             Geps             = vfeps*vftab[vfitab+2];
 710             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 711             Fp               = F+Geps+Heps2;
 712             FF               = Fp+Geps+2.0*Heps2;
 713             felec            = -qq30*FF*vftabscale*rinv30;
 714
 715             fscal            = felec;
 716
 717             /* Calculate temporary vectorial force */
 718             tx               = fscal*dx30;
 719             ty               = fscal*dy30;
 720             tz               = fscal*dz30;
 721
 722             /* Update vectorial force */
 723             fix3            += tx;
 724             fiy3            += ty;
 725             fiz3            += tz;
 726             f[j_coord_offset+DIM*0+XX] -= tx;
 727             f[j_coord_offset+DIM*0+YY] -= ty;
 728             f[j_coord_offset+DIM*0+ZZ] -= tz;
 729
 730             /* Inner loop uses 141 flops */
 731         }
 732         /* End of innermost loop */
 733
 734         tx = ty = tz = 0;
 735         f[i_coord_offset+DIM*0+XX] += fix0;
 736         f[i_coord_offset+DIM*0+YY] += fiy0;
 737         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 738         tx                         += fix0;
 739         ty                         += fiy0;
 740         tz                         += fiz0;
 741         f[i_coord_offset+DIM*1+XX] += fix1;
 742         f[i_coord_offset+DIM*1+YY] += fiy1;
 743         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 744         tx                         += fix1;
 745         ty                         += fiy1;
 746         tz                         += fiz1;
 747         f[i_coord_offset+DIM*2+XX] += fix2;
 748         f[i_coord_offset+DIM*2+YY] += fiy2;
 749         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 750         tx                         += fix2;
 751         ty                         += fiy2;
 752         tz                         += fiz2;
 753         f[i_coord_offset+DIM*3+XX] += fix3;
 754         f[i_coord_offset+DIM*3+YY] += fiy3;
 755         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 756         tx                         += fix3;
 757         ty                         += fiy3;
 758         tz                         += fiz3;
 759         fshift[i_shift_offset+XX]  += tx;
 760         fshift[i_shift_offset+YY]  += ty;
 761         fshift[i_shift_offset+ZZ]  += tz;
 762
 763         /* Increment number of inner iterations */
 764         inneriter                  += j_index_end - j_index_start;
 765
 766         /* Outer loop uses 39 flops */
 767     }
 768
 769     /* Increment number of outer iterations */
 770     outeriter        += nri;
 771
 772     /* Update outer/inner flops */
 773
 774     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*141);
 775 }