src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJEw_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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  84     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  85     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  86     real             velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     int              nvdwtype;
  89     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92     real             c6grid_00;
  93     real             c6grid_10;
  94     real             c6grid_20;
  95     real             c6grid_30;
  96     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
  97     real             *vdwgridparam;
  98     int              ewitab;
  99     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 100     real             *ewtab;
 101
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     facel            = fr->epsfac;
 114     charge           = mdatoms->chargeA;
 115     nvdwtype         = fr->ntype;
 116     vdwparam         = fr->nbfp;
 117     vdwtype          = mdatoms->typeA;
 118     vdwgridparam     = fr->ljpme_c6grid;
 119     ewclj            = fr->ewaldcoeff_lj;
 120     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 121     ewclj2           = ewclj*ewclj;
 122     ewclj6           = ewclj2*ewclj2*ewclj2;
 123
 124     sh_ewald         = fr->ic->sh_ewald;
 125     ewtab            = fr->ic->tabq_coul_FDV0;
 126     ewtabscale       = fr->ic->tabq_scale;
 127     ewtabhalfspace   = 0.5/ewtabscale;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = facel*charge[inr+1];
 132     iq2              = facel*charge[inr+2];
 133     iq3              = facel*charge[inr+3];
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144         shX              = shiftvec[i_shift_offset+XX];
 145         shY              = shiftvec[i_shift_offset+YY];
 146         shZ              = shiftvec[i_shift_offset+ZZ];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 158         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 159         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 160         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 161         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 162         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 163         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 164         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 165         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 166         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 167         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 168         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 169
 170         fix0             = 0.0;
 171         fiy0             = 0.0;
 172         fiz0             = 0.0;
 173         fix1             = 0.0;
 174         fiy1             = 0.0;
 175         fiz1             = 0.0;
 176         fix2             = 0.0;
 177         fiy2             = 0.0;
 178         fiz2             = 0.0;
 179         fix3             = 0.0;
 180         fiy3             = 0.0;
 181         fiz3             = 0.0;
 182
 183         /* Reset potential sums */
 184         velecsum         = 0.0;
 185         vvdwsum          = 0.0;
 186
 187         /* Start inner kernel loop */
 188         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 189         {
 190             /* Get j neighbor index, and coordinate index */
 191             jnr              = jjnr[jidx];
 192             j_coord_offset   = DIM*jnr;
 193
 194             /* load j atom coordinates */
 195             jx0              = x[j_coord_offset+DIM*0+XX];
 196             jy0              = x[j_coord_offset+DIM*0+YY];
 197             jz0              = x[j_coord_offset+DIM*0+ZZ];
 198
 199             /* Calculate displacement vector */
 200             dx00             = ix0 - jx0;
 201             dy00             = iy0 - jy0;
 202             dz00             = iz0 - jz0;
 203             dx10             = ix1 - jx0;
 204             dy10             = iy1 - jy0;
 205             dz10             = iz1 - jz0;
 206             dx20             = ix2 - jx0;
 207             dy20             = iy2 - jy0;
 208             dz20             = iz2 - jz0;
 209             dx30             = ix3 - jx0;
 210             dy30             = iy3 - jy0;
 211             dz30             = iz3 - jz0;
 212
 213             /* Calculate squared distance and things based on it */
 214             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 215             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 216             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 217             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 218
 219             rinv00           = gmx_invsqrt(rsq00);
 220             rinv10           = gmx_invsqrt(rsq10);
 221             rinv20           = gmx_invsqrt(rsq20);
 222             rinv30           = gmx_invsqrt(rsq30);
 223
 224             rinvsq00         = rinv00*rinv00;
 225             rinvsq10         = rinv10*rinv10;
 226             rinvsq20         = rinv20*rinv20;
 227             rinvsq30         = rinv30*rinv30;
 228
 229             /* Load parameters for j particles */
 230             jq0              = charge[jnr+0];
 231             vdwjidx0         = 2*vdwtype[jnr+0];
 232
 233             /**************************
 234              * CALCULATE INTERACTIONS *
 235              **************************/
 236
 237             r00              = rsq00*rinv00;
 238
 239             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 240             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 241             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 242
 243             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 244             ewcljrsq         = ewclj2*rsq00;
 245             exponent         = exp(-ewcljrsq);
 246             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 247             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 248             vvdw12           = c12_00*rinvsix*rinvsix;
 249             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 250             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 251
 252             /* Update potential sums from outer loop */
 253             vvdwsum         += vvdw;
 254
 255             fscal            = fvdw;
 256
 257             /* Calculate temporary vectorial force */
 258             tx               = fscal*dx00;
 259             ty               = fscal*dy00;
 260             tz               = fscal*dz00;
 261
 262             /* Update vectorial force */
 263             fix0            += tx;
 264             fiy0            += ty;
 265             fiz0            += tz;
 266             f[j_coord_offset+DIM*0+XX] -= tx;
 267             f[j_coord_offset+DIM*0+YY] -= ty;
 268             f[j_coord_offset+DIM*0+ZZ] -= tz;
 269
 270             /**************************
 271              * CALCULATE INTERACTIONS *
 272              **************************/
 273
 274             r10              = rsq10*rinv10;
 275
 276             qq10             = iq1*jq0;
 277
 278             /* EWALD ELECTROSTATICS */
 279
 280             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 281             ewrt             = r10*ewtabscale;
 282             ewitab           = ewrt;
 283             eweps            = ewrt-ewitab;
 284             ewitab           = 4*ewitab;
 285             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 286             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 287             felec            = qq10*rinv10*(rinvsq10-felec);
 288
 289             /* Update potential sums from outer loop */
 290             velecsum        += velec;
 291
 292             fscal            = felec;
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = fscal*dx10;
 296             ty               = fscal*dy10;
 297             tz               = fscal*dz10;
 298
 299             /* Update vectorial force */
 300             fix1            += tx;
 301             fiy1            += ty;
 302             fiz1            += tz;
 303             f[j_coord_offset+DIM*0+XX] -= tx;
 304             f[j_coord_offset+DIM*0+YY] -= ty;
 305             f[j_coord_offset+DIM*0+ZZ] -= tz;
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             r20              = rsq20*rinv20;
 312
 313             qq20             = iq2*jq0;
 314
 315             /* EWALD ELECTROSTATICS */
 316
 317             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 318             ewrt             = r20*ewtabscale;
 319             ewitab           = ewrt;
 320             eweps            = ewrt-ewitab;
 321             ewitab           = 4*ewitab;
 322             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 323             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 324             felec            = qq20*rinv20*(rinvsq20-felec);
 325
 326             /* Update potential sums from outer loop */
 327             velecsum        += velec;
 328
 329             fscal            = felec;
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = fscal*dx20;
 333             ty               = fscal*dy20;
 334             tz               = fscal*dz20;
 335
 336             /* Update vectorial force */
 337             fix2            += tx;
 338             fiy2            += ty;
 339             fiz2            += tz;
 340             f[j_coord_offset+DIM*0+XX] -= tx;
 341             f[j_coord_offset+DIM*0+YY] -= ty;
 342             f[j_coord_offset+DIM*0+ZZ] -= tz;
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             r30              = rsq30*rinv30;
 349
 350             qq30             = iq3*jq0;
 351
 352             /* EWALD ELECTROSTATICS */
 353
 354             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 355             ewrt             = r30*ewtabscale;
 356             ewitab           = ewrt;
 357             eweps            = ewrt-ewitab;
 358             ewitab           = 4*ewitab;
 359             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 360             velec            = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 361             felec            = qq30*rinv30*(rinvsq30-felec);
 362
 363             /* Update potential sums from outer loop */
 364             velecsum        += velec;
 365
 366             fscal            = felec;
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = fscal*dx30;
 370             ty               = fscal*dy30;
 371             tz               = fscal*dz30;
 372
 373             /* Update vectorial force */
 374             fix3            += tx;
 375             fiy3            += ty;
 376             fiz3            += tz;
 377             f[j_coord_offset+DIM*0+XX] -= tx;
 378             f[j_coord_offset+DIM*0+YY] -= ty;
 379             f[j_coord_offset+DIM*0+ZZ] -= tz;
 380
 381             /* Inner loop uses 172 flops */
 382         }
 383         /* End of innermost loop */
 384
 385         tx = ty = tz = 0;
 386         f[i_coord_offset+DIM*0+XX] += fix0;
 387         f[i_coord_offset+DIM*0+YY] += fiy0;
 388         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 389         tx                         += fix0;
 390         ty                         += fiy0;
 391         tz                         += fiz0;
 392         f[i_coord_offset+DIM*1+XX] += fix1;
 393         f[i_coord_offset+DIM*1+YY] += fiy1;
 394         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 395         tx                         += fix1;
 396         ty                         += fiy1;
 397         tz                         += fiz1;
 398         f[i_coord_offset+DIM*2+XX] += fix2;
 399         f[i_coord_offset+DIM*2+YY] += fiy2;
 400         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 401         tx                         += fix2;
 402         ty                         += fiy2;
 403         tz                         += fiz2;
 404         f[i_coord_offset+DIM*3+XX] += fix3;
 405         f[i_coord_offset+DIM*3+YY] += fiy3;
 406         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 407         tx                         += fix3;
 408         ty                         += fiy3;
 409         tz                         += fiz3;
 410         fshift[i_shift_offset+XX]  += tx;
 411         fshift[i_shift_offset+YY]  += ty;
 412         fshift[i_shift_offset+ZZ]  += tz;
 413
 414         ggid                        = gid[iidx];
 415         /* Update potential energies */
 416         kernel_data->energygrp_elec[ggid] += velecsum;
 417         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 418
 419         /* Increment number of inner iterations */
 420         inneriter                  += j_index_end - j_index_start;
 421
 422         /* Outer loop uses 41 flops */
 423     }
 424
 425     /* Increment number of outer iterations */
 426     outeriter        += nri;
 427
 428     /* Update outer/inner flops */
 429
 430     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*172);
 431 }
 432 /*
 433  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_c
 434  * Electrostatics interaction: Ewald
 435  * VdW interaction:            LJEwald
 436  * Geometry:                   Water4-Particle
 437  * Calculate force/pot:        Force
 438  */
 439 void
 440 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_c
 441                     (t_nblist                    * gmx_restrict       nlist,
 442                      rvec                        * gmx_restrict          xx,
 443                      rvec                        * gmx_restrict          ff,
 444                      t_forcerec                  * gmx_restrict          fr,
 445                      t_mdatoms                   * gmx_restrict     mdatoms,
 446                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 447                      t_nrnb                      * gmx_restrict        nrnb)
 448 {
 449     int              i_shift_offset,i_coord_offset,j_coord_offset;
 450     int              j_index_start,j_index_end;
 451     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 452     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 453     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 454     real             *shiftvec,*fshift,*x,*f;
 455     int              vdwioffset0;
 456     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 457     int              vdwioffset1;
 458     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 459     int              vdwioffset2;
 460     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 461     int              vdwioffset3;
 462     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 463     int              vdwjidx0;
 464     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 465     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 466     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 467     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 468     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 469     real             velec,felec,velecsum,facel,crf,krf,krf2;
 470     real             *charge;
 471     int              nvdwtype;
 472     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 473     int              *vdwtype;
 474     real             *vdwparam;
 475     real             c6grid_00;
 476     real             c6grid_10;
 477     real             c6grid_20;
 478     real             c6grid_30;
 479     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 480     real             *vdwgridparam;
 481     int              ewitab;
 482     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 483     real             *ewtab;
 484
 485     x                = xx[0];
 486     f                = ff[0];
 487
 488     nri              = nlist->nri;
 489     iinr             = nlist->iinr;
 490     jindex           = nlist->jindex;
 491     jjnr             = nlist->jjnr;
 492     shiftidx         = nlist->shift;
 493     gid              = nlist->gid;
 494     shiftvec         = fr->shift_vec[0];
 495     fshift           = fr->fshift[0];
 496     facel            = fr->epsfac;
 497     charge           = mdatoms->chargeA;
 498     nvdwtype         = fr->ntype;
 499     vdwparam         = fr->nbfp;
 500     vdwtype          = mdatoms->typeA;
 501     vdwgridparam     = fr->ljpme_c6grid;
 502     ewclj            = fr->ewaldcoeff_lj;
 503     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 504     ewclj2           = ewclj*ewclj;
 505     ewclj6           = ewclj2*ewclj2*ewclj2;
 506
 507     sh_ewald         = fr->ic->sh_ewald;
 508     ewtab            = fr->ic->tabq_coul_F;
 509     ewtabscale       = fr->ic->tabq_scale;
 510     ewtabhalfspace   = 0.5/ewtabscale;
 511
 512     /* Setup water-specific parameters */
 513     inr              = nlist->iinr[0];
 514     iq1              = facel*charge[inr+1];
 515     iq2              = facel*charge[inr+2];
 516     iq3              = facel*charge[inr+3];
 517     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 518
 519     outeriter        = 0;
 520     inneriter        = 0;
 521
 522     /* Start outer loop over neighborlists */
 523     for(iidx=0; iidx<nri; iidx++)
 524     {
 525         /* Load shift vector for this list */
 526         i_shift_offset   = DIM*shiftidx[iidx];
 527         shX              = shiftvec[i_shift_offset+XX];
 528         shY              = shiftvec[i_shift_offset+YY];
 529         shZ              = shiftvec[i_shift_offset+ZZ];
 530
 531         /* Load limits for loop over neighbors */
 532         j_index_start    = jindex[iidx];
 533         j_index_end      = jindex[iidx+1];
 534
 535         /* Get outer coordinate index */
 536         inr              = iinr[iidx];
 537         i_coord_offset   = DIM*inr;
 538
 539         /* Load i particle coords and add shift vector */
 540         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 541         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 542         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 543         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 544         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 545         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 546         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 547         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 548         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 549         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 550         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 551         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 552
 553         fix0             = 0.0;
 554         fiy0             = 0.0;
 555         fiz0             = 0.0;
 556         fix1             = 0.0;
 557         fiy1             = 0.0;
 558         fiz1             = 0.0;
 559         fix2             = 0.0;
 560         fiy2             = 0.0;
 561         fiz2             = 0.0;
 562         fix3             = 0.0;
 563         fiy3             = 0.0;
 564         fiz3             = 0.0;
 565
 566         /* Start inner kernel loop */
 567         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 568         {
 569             /* Get j neighbor index, and coordinate index */
 570             jnr              = jjnr[jidx];
 571             j_coord_offset   = DIM*jnr;
 572
 573             /* load j atom coordinates */
 574             jx0              = x[j_coord_offset+DIM*0+XX];
 575             jy0              = x[j_coord_offset+DIM*0+YY];
 576             jz0              = x[j_coord_offset+DIM*0+ZZ];
 577
 578             /* Calculate displacement vector */
 579             dx00             = ix0 - jx0;
 580             dy00             = iy0 - jy0;
 581             dz00             = iz0 - jz0;
 582             dx10             = ix1 - jx0;
 583             dy10             = iy1 - jy0;
 584             dz10             = iz1 - jz0;
 585             dx20             = ix2 - jx0;
 586             dy20             = iy2 - jy0;
 587             dz20             = iz2 - jz0;
 588             dx30             = ix3 - jx0;
 589             dy30             = iy3 - jy0;
 590             dz30             = iz3 - jz0;
 591
 592             /* Calculate squared distance and things based on it */
 593             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 594             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 595             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 596             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 597
 598             rinv00           = gmx_invsqrt(rsq00);
 599             rinv10           = gmx_invsqrt(rsq10);
 600             rinv20           = gmx_invsqrt(rsq20);
 601             rinv30           = gmx_invsqrt(rsq30);
 602
 603             rinvsq00         = rinv00*rinv00;
 604             rinvsq10         = rinv10*rinv10;
 605             rinvsq20         = rinv20*rinv20;
 606             rinvsq30         = rinv30*rinv30;
 607
 608             /* Load parameters for j particles */
 609             jq0              = charge[jnr+0];
 610             vdwjidx0         = 2*vdwtype[jnr+0];
 611
 612             /**************************
 613              * CALCULATE INTERACTIONS *
 614              **************************/
 615
 616             r00              = rsq00*rinv00;
 617
 618             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 619             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 620             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 621
 622             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 623             ewcljrsq         = ewclj2*rsq00;
 624             exponent         = exp(-ewcljrsq);
 625             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 626             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 627
 628             fscal            = fvdw;
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = fscal*dx00;
 632             ty               = fscal*dy00;
 633             tz               = fscal*dz00;
 634
 635             /* Update vectorial force */
 636             fix0            += tx;
 637             fiy0            += ty;
 638             fiz0            += tz;
 639             f[j_coord_offset+DIM*0+XX] -= tx;
 640             f[j_coord_offset+DIM*0+YY] -= ty;
 641             f[j_coord_offset+DIM*0+ZZ] -= tz;
 642
 643             /**************************
 644              * CALCULATE INTERACTIONS *
 645              **************************/
 646
 647             r10              = rsq10*rinv10;
 648
 649             qq10             = iq1*jq0;
 650
 651             /* EWALD ELECTROSTATICS */
 652
 653             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 654             ewrt             = r10*ewtabscale;
 655             ewitab           = ewrt;
 656             eweps            = ewrt-ewitab;
 657             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 658             felec            = qq10*rinv10*(rinvsq10-felec);
 659
 660             fscal            = felec;
 661
 662             /* Calculate temporary vectorial force */
 663             tx               = fscal*dx10;
 664             ty               = fscal*dy10;
 665             tz               = fscal*dz10;
 666
 667             /* Update vectorial force */
 668             fix1            += tx;
 669             fiy1            += ty;
 670             fiz1            += tz;
 671             f[j_coord_offset+DIM*0+XX] -= tx;
 672             f[j_coord_offset+DIM*0+YY] -= ty;
 673             f[j_coord_offset+DIM*0+ZZ] -= tz;
 674
 675             /**************************
 676              * CALCULATE INTERACTIONS *
 677              **************************/
 678
 679             r20              = rsq20*rinv20;
 680
 681             qq20             = iq2*jq0;
 682
 683             /* EWALD ELECTROSTATICS */
 684
 685             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 686             ewrt             = r20*ewtabscale;
 687             ewitab           = ewrt;
 688             eweps            = ewrt-ewitab;
 689             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 690             felec            = qq20*rinv20*(rinvsq20-felec);
 691
 692             fscal            = felec;
 693
 694             /* Calculate temporary vectorial force */
 695             tx               = fscal*dx20;
 696             ty               = fscal*dy20;
 697             tz               = fscal*dz20;
 698
 699             /* Update vectorial force */
 700             fix2            += tx;
 701             fiy2            += ty;
 702             fiz2            += tz;
 703             f[j_coord_offset+DIM*0+XX] -= tx;
 704             f[j_coord_offset+DIM*0+YY] -= ty;
 705             f[j_coord_offset+DIM*0+ZZ] -= tz;
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             r30              = rsq30*rinv30;
 712
 713             qq30             = iq3*jq0;
 714
 715             /* EWALD ELECTROSTATICS */
 716
 717             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 718             ewrt             = r30*ewtabscale;
 719             ewitab           = ewrt;
 720             eweps            = ewrt-ewitab;
 721             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 722             felec            = qq30*rinv30*(rinvsq30-felec);
 723
 724             fscal            = felec;
 725
 726             /* Calculate temporary vectorial force */
 727             tx               = fscal*dx30;
 728             ty               = fscal*dy30;
 729             tz               = fscal*dz30;
 730
 731             /* Update vectorial force */
 732             fix3            += tx;
 733             fiy3            += ty;
 734             fiz3            += tz;
 735             f[j_coord_offset+DIM*0+XX] -= tx;
 736             f[j_coord_offset+DIM*0+YY] -= ty;
 737             f[j_coord_offset+DIM*0+ZZ] -= tz;
 738
 739             /* Inner loop uses 146 flops */
 740         }
 741         /* End of innermost loop */
 742
 743         tx = ty = tz = 0;
 744         f[i_coord_offset+DIM*0+XX] += fix0;
 745         f[i_coord_offset+DIM*0+YY] += fiy0;
 746         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 747         tx                         += fix0;
 748         ty                         += fiy0;
 749         tz                         += fiz0;
 750         f[i_coord_offset+DIM*1+XX] += fix1;
 751         f[i_coord_offset+DIM*1+YY] += fiy1;
 752         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 753         tx                         += fix1;
 754         ty                         += fiy1;
 755         tz                         += fiz1;
 756         f[i_coord_offset+DIM*2+XX] += fix2;
 757         f[i_coord_offset+DIM*2+YY] += fiy2;
 758         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 759         tx                         += fix2;
 760         ty                         += fiy2;
 761         tz                         += fiz2;
 762         f[i_coord_offset+DIM*3+XX] += fix3;
 763         f[i_coord_offset+DIM*3+YY] += fiy3;
 764         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 765         tx                         += fix3;
 766         ty                         += fiy3;
 767         tz                         += fiz3;
 768         fshift[i_shift_offset+XX]  += tx;
 769         fshift[i_shift_offset+YY]  += ty;
 770         fshift[i_shift_offset+ZZ]  += tz;
 771
 772         /* Increment number of inner iterations */
 773         inneriter                  += j_index_end - j_index_start;
 774
 775         /* Outer loop uses 39 flops */
 776     }
 777
 778     /* Increment number of outer iterations */
 779     outeriter        += nri;
 780
 781     /* Update outer/inner flops */
 782
 783     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*146);
 784 }