src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwCSTab_GeomW4P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #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 "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwCSTab_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     int              ewitab;
  96     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  97     real             *ewtab;
  98
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = fr->epsfac;
 111     charge           = mdatoms->chargeA;
 112     nvdwtype         = fr->ntype;
 113     vdwparam         = fr->nbfp;
 114     vdwtype          = mdatoms->typeA;
 115
 116     vftab            = kernel_data->table_vdw->data;
 117     vftabscale       = kernel_data->table_vdw->scale;
 118
 119     sh_ewald         = fr->ic->sh_ewald;
 120     ewtab            = fr->ic->tabq_coul_FDV0;
 121     ewtabscale       = fr->ic->tabq_scale;
 122     ewtabhalfspace   = 0.5/ewtabscale;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     iq3              = facel*charge[inr+3];
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     outeriter        = 0;
 132     inneriter        = 0;
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139         shX              = shiftvec[i_shift_offset+XX];
 140         shY              = shiftvec[i_shift_offset+YY];
 141         shZ              = shiftvec[i_shift_offset+ZZ];
 142
 143         /* Load limits for loop over neighbors */
 144         j_index_start    = jindex[iidx];
 145         j_index_end      = jindex[iidx+1];
 146
 147         /* Get outer coordinate index */
 148         inr              = iinr[iidx];
 149         i_coord_offset   = DIM*inr;
 150
 151         /* Load i particle coords and add shift vector */
 152         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 153         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 154         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 155         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 156         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 157         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 158         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 159         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 160         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 161         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 162         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 163         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 164
 165         fix0             = 0.0;
 166         fiy0             = 0.0;
 167         fiz0             = 0.0;
 168         fix1             = 0.0;
 169         fiy1             = 0.0;
 170         fiz1             = 0.0;
 171         fix2             = 0.0;
 172         fiy2             = 0.0;
 173         fiz2             = 0.0;
 174         fix3             = 0.0;
 175         fiy3             = 0.0;
 176         fiz3             = 0.0;
 177
 178         /* Reset potential sums */
 179         velecsum         = 0.0;
 180         vvdwsum          = 0.0;
 181
 182         /* Start inner kernel loop */
 183         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 184         {
 185             /* Get j neighbor index, and coordinate index */
 186             jnr              = jjnr[jidx];
 187             j_coord_offset   = DIM*jnr;
 188
 189             /* load j atom coordinates */
 190             jx0              = x[j_coord_offset+DIM*0+XX];
 191             jy0              = x[j_coord_offset+DIM*0+YY];
 192             jz0              = x[j_coord_offset+DIM*0+ZZ];
 193
 194             /* Calculate displacement vector */
 195             dx00             = ix0 - jx0;
 196             dy00             = iy0 - jy0;
 197             dz00             = iz0 - jz0;
 198             dx10             = ix1 - jx0;
 199             dy10             = iy1 - jy0;
 200             dz10             = iz1 - jz0;
 201             dx20             = ix2 - jx0;
 202             dy20             = iy2 - jy0;
 203             dz20             = iz2 - jz0;
 204             dx30             = ix3 - jx0;
 205             dy30             = iy3 - jy0;
 206             dz30             = iz3 - jz0;
 207
 208             /* Calculate squared distance and things based on it */
 209             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 210             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 211             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 212             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 213
 214             rinv00           = gmx_invsqrt(rsq00);
 215             rinv10           = gmx_invsqrt(rsq10);
 216             rinv20           = gmx_invsqrt(rsq20);
 217             rinv30           = gmx_invsqrt(rsq30);
 218
 219             rinvsq10         = rinv10*rinv10;
 220             rinvsq20         = rinv20*rinv20;
 221             rinvsq30         = rinv30*rinv30;
 222
 223             /* Load parameters for j particles */
 224             jq0              = charge[jnr+0];
 225             vdwjidx0         = 2*vdwtype[jnr+0];
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             r00              = rsq00*rinv00;
 232
 233             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 234             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 235
 236             /* Calculate table index by multiplying r with table scale and truncate to integer */
 237             rt               = r00*vftabscale;
 238             vfitab           = rt;
 239             vfeps            = rt-vfitab;
 240             vfitab           = 2*4*vfitab;
 241
 242             /* CUBIC SPLINE TABLE DISPERSION */
 243             vfitab          += 0;
 244             Y                = vftab[vfitab];
 245             F                = vftab[vfitab+1];
 246             Geps             = vfeps*vftab[vfitab+2];
 247             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 248             Fp               = F+Geps+Heps2;
 249             VV               = Y+vfeps*Fp;
 250             vvdw6            = c6_00*VV;
 251             FF               = Fp+Geps+2.0*Heps2;
 252             fvdw6            = c6_00*FF;
 253
 254             /* CUBIC SPLINE TABLE REPULSION */
 255             Y                = vftab[vfitab+4];
 256             F                = vftab[vfitab+5];
 257             Geps             = vfeps*vftab[vfitab+6];
 258             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 259             Fp               = F+Geps+Heps2;
 260             VV               = Y+vfeps*Fp;
 261             vvdw12           = c12_00*VV;
 262             FF               = Fp+Geps+2.0*Heps2;
 263             fvdw12           = c12_00*FF;
 264             vvdw             = vvdw12+vvdw6;
 265             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 266
 267             /* Update potential sums from outer loop */
 268             vvdwsum         += vvdw;
 269
 270             fscal            = fvdw;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = fscal*dx00;
 274             ty               = fscal*dy00;
 275             tz               = fscal*dz00;
 276
 277             /* Update vectorial force */
 278             fix0            += tx;
 279             fiy0            += ty;
 280             fiz0            += tz;
 281             f[j_coord_offset+DIM*0+XX] -= tx;
 282             f[j_coord_offset+DIM*0+YY] -= ty;
 283             f[j_coord_offset+DIM*0+ZZ] -= tz;
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             r10              = rsq10*rinv10;
 290
 291             qq10             = iq1*jq0;
 292
 293             /* EWALD ELECTROSTATICS */
 294
 295             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 296             ewrt             = r10*ewtabscale;
 297             ewitab           = ewrt;
 298             eweps            = ewrt-ewitab;
 299             ewitab           = 4*ewitab;
 300             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 301             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 302             felec            = qq10*rinv10*(rinvsq10-felec);
 303
 304             /* Update potential sums from outer loop */
 305             velecsum        += velec;
 306
 307             fscal            = felec;
 308
 309             /* Calculate temporary vectorial force */
 310             tx               = fscal*dx10;
 311             ty               = fscal*dy10;
 312             tz               = fscal*dz10;
 313
 314             /* Update vectorial force */
 315             fix1            += tx;
 316             fiy1            += ty;
 317             fiz1            += tz;
 318             f[j_coord_offset+DIM*0+XX] -= tx;
 319             f[j_coord_offset+DIM*0+YY] -= ty;
 320             f[j_coord_offset+DIM*0+ZZ] -= tz;
 321
 322             /**************************
 323              * CALCULATE INTERACTIONS *
 324              **************************/
 325
 326             r20              = rsq20*rinv20;
 327
 328             qq20             = iq2*jq0;
 329
 330             /* EWALD ELECTROSTATICS */
 331
 332             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 333             ewrt             = r20*ewtabscale;
 334             ewitab           = ewrt;
 335             eweps            = ewrt-ewitab;
 336             ewitab           = 4*ewitab;
 337             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 338             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 339             felec            = qq20*rinv20*(rinvsq20-felec);
 340
 341             /* Update potential sums from outer loop */
 342             velecsum        += velec;
 343
 344             fscal            = felec;
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = fscal*dx20;
 348             ty               = fscal*dy20;
 349             tz               = fscal*dz20;
 350
 351             /* Update vectorial force */
 352             fix2            += tx;
 353             fiy2            += ty;
 354             fiz2            += tz;
 355             f[j_coord_offset+DIM*0+XX] -= tx;
 356             f[j_coord_offset+DIM*0+YY] -= ty;
 357             f[j_coord_offset+DIM*0+ZZ] -= tz;
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             r30              = rsq30*rinv30;
 364
 365             qq30             = iq3*jq0;
 366
 367             /* EWALD ELECTROSTATICS */
 368
 369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 370             ewrt             = r30*ewtabscale;
 371             ewitab           = ewrt;
 372             eweps            = ewrt-ewitab;
 373             ewitab           = 4*ewitab;
 374             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 375             velec            = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 376             felec            = qq30*rinv30*(rinvsq30-felec);
 377
 378             /* Update potential sums from outer loop */
 379             velecsum        += velec;
 380
 381             fscal            = felec;
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = fscal*dx30;
 385             ty               = fscal*dy30;
 386             tz               = fscal*dz30;
 387
 388             /* Update vectorial force */
 389             fix3            += tx;
 390             fiy3            += ty;
 391             fiz3            += tz;
 392             f[j_coord_offset+DIM*0+XX] -= tx;
 393             f[j_coord_offset+DIM*0+YY] -= ty;
 394             f[j_coord_offset+DIM*0+ZZ] -= tz;
 395
 396             /* Inner loop uses 178 flops */
 397         }
 398         /* End of innermost loop */
 399
 400         tx = ty = tz = 0;
 401         f[i_coord_offset+DIM*0+XX] += fix0;
 402         f[i_coord_offset+DIM*0+YY] += fiy0;
 403         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 404         tx                         += fix0;
 405         ty                         += fiy0;
 406         tz                         += fiz0;
 407         f[i_coord_offset+DIM*1+XX] += fix1;
 408         f[i_coord_offset+DIM*1+YY] += fiy1;
 409         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 410         tx                         += fix1;
 411         ty                         += fiy1;
 412         tz                         += fiz1;
 413         f[i_coord_offset+DIM*2+XX] += fix2;
 414         f[i_coord_offset+DIM*2+YY] += fiy2;
 415         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 416         tx                         += fix2;
 417         ty                         += fiy2;
 418         tz                         += fiz2;
 419         f[i_coord_offset+DIM*3+XX] += fix3;
 420         f[i_coord_offset+DIM*3+YY] += fiy3;
 421         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 422         tx                         += fix3;
 423         ty                         += fiy3;
 424         tz                         += fiz3;
 425         fshift[i_shift_offset+XX]  += tx;
 426         fshift[i_shift_offset+YY]  += ty;
 427         fshift[i_shift_offset+ZZ]  += tz;
 428
 429         ggid                        = gid[iidx];
 430         /* Update potential energies */
 431         kernel_data->energygrp_elec[ggid] += velecsum;
 432         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 433
 434         /* Increment number of inner iterations */
 435         inneriter                  += j_index_end - j_index_start;
 436
 437         /* Outer loop uses 41 flops */
 438     }
 439
 440     /* Increment number of outer iterations */
 441     outeriter        += nri;
 442
 443     /* Update outer/inner flops */
 444
 445     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*178);
 446 }
 447 /*
 448  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
 449  * Electrostatics interaction: Ewald
 450  * VdW interaction:            CubicSplineTable
 451  * Geometry:                   Water4-Particle
 452  * Calculate force/pot:        Force
 453  */
 454 void
 455 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
 456                     (t_nblist                    * gmx_restrict       nlist,
 457                      rvec                        * gmx_restrict          xx,
 458                      rvec                        * gmx_restrict          ff,
 459                      t_forcerec                  * gmx_restrict          fr,
 460                      t_mdatoms                   * gmx_restrict     mdatoms,
 461                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 462                      t_nrnb                      * gmx_restrict        nrnb)
 463 {
 464     int              i_shift_offset,i_coord_offset,j_coord_offset;
 465     int              j_index_start,j_index_end;
 466     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 467     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 468     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 469     real             *shiftvec,*fshift,*x,*f;
 470     int              vdwioffset0;
 471     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 472     int              vdwioffset1;
 473     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 474     int              vdwioffset2;
 475     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 476     int              vdwioffset3;
 477     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 478     int              vdwjidx0;
 479     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 480     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 481     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 482     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 483     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 484     real             velec,felec,velecsum,facel,crf,krf,krf2;
 485     real             *charge;
 486     int              nvdwtype;
 487     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 488     int              *vdwtype;
 489     real             *vdwparam;
 490     int              vfitab;
 491     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 492     real             *vftab;
 493     int              ewitab;
 494     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 495     real             *ewtab;
 496
 497     x                = xx[0];
 498     f                = ff[0];
 499
 500     nri              = nlist->nri;
 501     iinr             = nlist->iinr;
 502     jindex           = nlist->jindex;
 503     jjnr             = nlist->jjnr;
 504     shiftidx         = nlist->shift;
 505     gid              = nlist->gid;
 506     shiftvec         = fr->shift_vec[0];
 507     fshift           = fr->fshift[0];
 508     facel            = fr->epsfac;
 509     charge           = mdatoms->chargeA;
 510     nvdwtype         = fr->ntype;
 511     vdwparam         = fr->nbfp;
 512     vdwtype          = mdatoms->typeA;
 513
 514     vftab            = kernel_data->table_vdw->data;
 515     vftabscale       = kernel_data->table_vdw->scale;
 516
 517     sh_ewald         = fr->ic->sh_ewald;
 518     ewtab            = fr->ic->tabq_coul_F;
 519     ewtabscale       = fr->ic->tabq_scale;
 520     ewtabhalfspace   = 0.5/ewtabscale;
 521
 522     /* Setup water-specific parameters */
 523     inr              = nlist->iinr[0];
 524     iq1              = facel*charge[inr+1];
 525     iq2              = facel*charge[inr+2];
 526     iq3              = facel*charge[inr+3];
 527     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 528
 529     outeriter        = 0;
 530     inneriter        = 0;
 531
 532     /* Start outer loop over neighborlists */
 533     for(iidx=0; iidx<nri; iidx++)
 534     {
 535         /* Load shift vector for this list */
 536         i_shift_offset   = DIM*shiftidx[iidx];
 537         shX              = shiftvec[i_shift_offset+XX];
 538         shY              = shiftvec[i_shift_offset+YY];
 539         shZ              = shiftvec[i_shift_offset+ZZ];
 540
 541         /* Load limits for loop over neighbors */
 542         j_index_start    = jindex[iidx];
 543         j_index_end      = jindex[iidx+1];
 544
 545         /* Get outer coordinate index */
 546         inr              = iinr[iidx];
 547         i_coord_offset   = DIM*inr;
 548
 549         /* Load i particle coords and add shift vector */
 550         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 551         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 552         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 553         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 554         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 555         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 556         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 557         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 558         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 559         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 560         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 561         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 562
 563         fix0             = 0.0;
 564         fiy0             = 0.0;
 565         fiz0             = 0.0;
 566         fix1             = 0.0;
 567         fiy1             = 0.0;
 568         fiz1             = 0.0;
 569         fix2             = 0.0;
 570         fiy2             = 0.0;
 571         fiz2             = 0.0;
 572         fix3             = 0.0;
 573         fiy3             = 0.0;
 574         fiz3             = 0.0;
 575
 576         /* Start inner kernel loop */
 577         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 578         {
 579             /* Get j neighbor index, and coordinate index */
 580             jnr              = jjnr[jidx];
 581             j_coord_offset   = DIM*jnr;
 582
 583             /* load j atom coordinates */
 584             jx0              = x[j_coord_offset+DIM*0+XX];
 585             jy0              = x[j_coord_offset+DIM*0+YY];
 586             jz0              = x[j_coord_offset+DIM*0+ZZ];
 587
 588             /* Calculate displacement vector */
 589             dx00             = ix0 - jx0;
 590             dy00             = iy0 - jy0;
 591             dz00             = iz0 - jz0;
 592             dx10             = ix1 - jx0;
 593             dy10             = iy1 - jy0;
 594             dz10             = iz1 - jz0;
 595             dx20             = ix2 - jx0;
 596             dy20             = iy2 - jy0;
 597             dz20             = iz2 - jz0;
 598             dx30             = ix3 - jx0;
 599             dy30             = iy3 - jy0;
 600             dz30             = iz3 - jz0;
 601
 602             /* Calculate squared distance and things based on it */
 603             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 604             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 605             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 606             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 607
 608             rinv00           = gmx_invsqrt(rsq00);
 609             rinv10           = gmx_invsqrt(rsq10);
 610             rinv20           = gmx_invsqrt(rsq20);
 611             rinv30           = gmx_invsqrt(rsq30);
 612
 613             rinvsq10         = rinv10*rinv10;
 614             rinvsq20         = rinv20*rinv20;
 615             rinvsq30         = rinv30*rinv30;
 616
 617             /* Load parameters for j particles */
 618             jq0              = charge[jnr+0];
 619             vdwjidx0         = 2*vdwtype[jnr+0];
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             r00              = rsq00*rinv00;
 626
 627             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 628             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 629
 630             /* Calculate table index by multiplying r with table scale and truncate to integer */
 631             rt               = r00*vftabscale;
 632             vfitab           = rt;
 633             vfeps            = rt-vfitab;
 634             vfitab           = 2*4*vfitab;
 635
 636             /* CUBIC SPLINE TABLE DISPERSION */
 637             vfitab          += 0;
 638             F                = vftab[vfitab+1];
 639             Geps             = vfeps*vftab[vfitab+2];
 640             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 641             Fp               = F+Geps+Heps2;
 642             FF               = Fp+Geps+2.0*Heps2;
 643             fvdw6            = c6_00*FF;
 644
 645             /* CUBIC SPLINE TABLE REPULSION */
 646             F                = vftab[vfitab+5];
 647             Geps             = vfeps*vftab[vfitab+6];
 648             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 649             Fp               = F+Geps+Heps2;
 650             FF               = Fp+Geps+2.0*Heps2;
 651             fvdw12           = c12_00*FF;
 652             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 653
 654             fscal            = fvdw;
 655
 656             /* Calculate temporary vectorial force */
 657             tx               = fscal*dx00;
 658             ty               = fscal*dy00;
 659             tz               = fscal*dz00;
 660
 661             /* Update vectorial force */
 662             fix0            += tx;
 663             fiy0            += ty;
 664             fiz0            += tz;
 665             f[j_coord_offset+DIM*0+XX] -= tx;
 666             f[j_coord_offset+DIM*0+YY] -= ty;
 667             f[j_coord_offset+DIM*0+ZZ] -= tz;
 668
 669             /**************************
 670              * CALCULATE INTERACTIONS *
 671              **************************/
 672
 673             r10              = rsq10*rinv10;
 674
 675             qq10             = iq1*jq0;
 676
 677             /* EWALD ELECTROSTATICS */
 678
 679             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 680             ewrt             = r10*ewtabscale;
 681             ewitab           = ewrt;
 682             eweps            = ewrt-ewitab;
 683             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 684             felec            = qq10*rinv10*(rinvsq10-felec);
 685
 686             fscal            = felec;
 687
 688             /* Calculate temporary vectorial force */
 689             tx               = fscal*dx10;
 690             ty               = fscal*dy10;
 691             tz               = fscal*dz10;
 692
 693             /* Update vectorial force */
 694             fix1            += tx;
 695             fiy1            += ty;
 696             fiz1            += tz;
 697             f[j_coord_offset+DIM*0+XX] -= tx;
 698             f[j_coord_offset+DIM*0+YY] -= ty;
 699             f[j_coord_offset+DIM*0+ZZ] -= tz;
 700
 701             /**************************
 702              * CALCULATE INTERACTIONS *
 703              **************************/
 704
 705             r20              = rsq20*rinv20;
 706
 707             qq20             = iq2*jq0;
 708
 709             /* EWALD ELECTROSTATICS */
 710
 711             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 712             ewrt             = r20*ewtabscale;
 713             ewitab           = ewrt;
 714             eweps            = ewrt-ewitab;
 715             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 716             felec            = qq20*rinv20*(rinvsq20-felec);
 717
 718             fscal            = felec;
 719
 720             /* Calculate temporary vectorial force */
 721             tx               = fscal*dx20;
 722             ty               = fscal*dy20;
 723             tz               = fscal*dz20;
 724
 725             /* Update vectorial force */
 726             fix2            += tx;
 727             fiy2            += ty;
 728             fiz2            += tz;
 729             f[j_coord_offset+DIM*0+XX] -= tx;
 730             f[j_coord_offset+DIM*0+YY] -= ty;
 731             f[j_coord_offset+DIM*0+ZZ] -= tz;
 732
 733             /**************************
 734              * CALCULATE INTERACTIONS *
 735              **************************/
 736
 737             r30              = rsq30*rinv30;
 738
 739             qq30             = iq3*jq0;
 740
 741             /* EWALD ELECTROSTATICS */
 742
 743             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 744             ewrt             = r30*ewtabscale;
 745             ewitab           = ewrt;
 746             eweps            = ewrt-ewitab;
 747             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 748             felec            = qq30*rinv30*(rinvsq30-felec);
 749
 750             fscal            = felec;
 751
 752             /* Calculate temporary vectorial force */
 753             tx               = fscal*dx30;
 754             ty               = fscal*dy30;
 755             tz               = fscal*dz30;
 756
 757             /* Update vectorial force */
 758             fix3            += tx;
 759             fiy3            += ty;
 760             fiz3            += tz;
 761             f[j_coord_offset+DIM*0+XX] -= tx;
 762             f[j_coord_offset+DIM*0+YY] -= ty;
 763             f[j_coord_offset+DIM*0+ZZ] -= tz;
 764
 765             /* Inner loop uses 149 flops */
 766         }
 767         /* End of innermost loop */
 768
 769         tx = ty = tz = 0;
 770         f[i_coord_offset+DIM*0+XX] += fix0;
 771         f[i_coord_offset+DIM*0+YY] += fiy0;
 772         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 773         tx                         += fix0;
 774         ty                         += fiy0;
 775         tz                         += fiz0;
 776         f[i_coord_offset+DIM*1+XX] += fix1;
 777         f[i_coord_offset+DIM*1+YY] += fiy1;
 778         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 779         tx                         += fix1;
 780         ty                         += fiy1;
 781         tz                         += fiz1;
 782         f[i_coord_offset+DIM*2+XX] += fix2;
 783         f[i_coord_offset+DIM*2+YY] += fiy2;
 784         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 785         tx                         += fix2;
 786         ty                         += fiy2;
 787         tz                         += fiz2;
 788         f[i_coord_offset+DIM*3+XX] += fix3;
 789         f[i_coord_offset+DIM*3+YY] += fiy3;
 790         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 791         tx                         += fix3;
 792         ty                         += fiy3;
 793         tz                         += fiz3;
 794         fshift[i_shift_offset+XX]  += tx;
 795         fshift[i_shift_offset+YY]  += ty;
 796         fshift[i_shift_offset+ZZ]  += tz;
 797
 798         /* Increment number of inner iterations */
 799         inneriter                  += j_index_end - j_index_start;
 800
 801         /* Outer loop uses 39 flops */
 802     }
 803
 804     /* Increment number of outer iterations */
 805     outeriter        += nri;
 806
 807     /* Update outer/inner flops */
 808
 809     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*149);
 810 }