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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  84     real             velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     int              vfitab;
  91     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  92     real             *vftab;
  93     int              ewitab;
  94     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  95     real             *ewtab;
  96
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = fr->epsfac;
 109     charge           = mdatoms->chargeA;
 110     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     vftab            = kernel_data->table_vdw->data;
 115     vftabscale       = kernel_data->table_vdw->scale;
 116
 117     sh_ewald         = fr->ic->sh_ewald;
 118     ewtab            = fr->ic->tabq_coul_FDV0;
 119     ewtabscale       = fr->ic->tabq_scale;
 120     ewtabhalfspace   = 0.5/ewtabscale;
 121
 122     /* Setup water-specific parameters */
 123     inr              = nlist->iinr[0];
 124     iq1              = facel*charge[inr+1];
 125     iq2              = facel*charge[inr+2];
 126     iq3              = facel*charge[inr+3];
 127     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137         shX              = shiftvec[i_shift_offset+XX];
 138         shY              = shiftvec[i_shift_offset+YY];
 139         shZ              = shiftvec[i_shift_offset+ZZ];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 151         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 152         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 153         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 154         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 155         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 156         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 157         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 158         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 159         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 160         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 161         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 162
 163         fix0             = 0.0;
 164         fiy0             = 0.0;
 165         fiz0             = 0.0;
 166         fix1             = 0.0;
 167         fiy1             = 0.0;
 168         fiz1             = 0.0;
 169         fix2             = 0.0;
 170         fiy2             = 0.0;
 171         fiz2             = 0.0;
 172         fix3             = 0.0;
 173         fiy3             = 0.0;
 174         fiz3             = 0.0;
 175
 176         /* Reset potential sums */
 177         velecsum         = 0.0;
 178         vvdwsum          = 0.0;
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 182         {
 183             /* Get j neighbor index, and coordinate index */
 184             jnr              = jjnr[jidx];
 185             j_coord_offset   = DIM*jnr;
 186
 187             /* load j atom coordinates */
 188             jx0              = x[j_coord_offset+DIM*0+XX];
 189             jy0              = x[j_coord_offset+DIM*0+YY];
 190             jz0              = x[j_coord_offset+DIM*0+ZZ];
 191
 192             /* Calculate displacement vector */
 193             dx00             = ix0 - jx0;
 194             dy00             = iy0 - jy0;
 195             dz00             = iz0 - jz0;
 196             dx10             = ix1 - jx0;
 197             dy10             = iy1 - jy0;
 198             dz10             = iz1 - jz0;
 199             dx20             = ix2 - jx0;
 200             dy20             = iy2 - jy0;
 201             dz20             = iz2 - jz0;
 202             dx30             = ix3 - jx0;
 203             dy30             = iy3 - jy0;
 204             dz30             = iz3 - jz0;
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 208             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 209             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 210             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 211
 212             rinv00           = gmx_invsqrt(rsq00);
 213             rinv10           = gmx_invsqrt(rsq10);
 214             rinv20           = gmx_invsqrt(rsq20);
 215             rinv30           = gmx_invsqrt(rsq30);
 216
 217             rinvsq10         = rinv10*rinv10;
 218             rinvsq20         = rinv20*rinv20;
 219             rinvsq30         = rinv30*rinv30;
 220
 221             /* Load parameters for j particles */
 222             jq0              = charge[jnr+0];
 223             vdwjidx0         = 2*vdwtype[jnr+0];
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             r00              = rsq00*rinv00;
 230
 231             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 232             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 233
 234             /* Calculate table index by multiplying r with table scale and truncate to integer */
 235             rt               = r00*vftabscale;
 236             vfitab           = rt;
 237             vfeps            = rt-vfitab;
 238             vfitab           = 2*4*vfitab;
 239
 240             /* CUBIC SPLINE TABLE DISPERSION */
 241             vfitab          += 0;
 242             Y                = vftab[vfitab];
 243             F                = vftab[vfitab+1];
 244             Geps             = vfeps*vftab[vfitab+2];
 245             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 246             Fp               = F+Geps+Heps2;
 247             VV               = Y+vfeps*Fp;
 248             vvdw6            = c6_00*VV;
 249             FF               = Fp+Geps+2.0*Heps2;
 250             fvdw6            = c6_00*FF;
 251
 252             /* CUBIC SPLINE TABLE REPULSION */
 253             Y                = vftab[vfitab+4];
 254             F                = vftab[vfitab+5];
 255             Geps             = vfeps*vftab[vfitab+6];
 256             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 257             Fp               = F+Geps+Heps2;
 258             VV               = Y+vfeps*Fp;
 259             vvdw12           = c12_00*VV;
 260             FF               = Fp+Geps+2.0*Heps2;
 261             fvdw12           = c12_00*FF;
 262             vvdw             = vvdw12+vvdw6;
 263             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 264
 265             /* Update potential sums from outer loop */
 266             vvdwsum         += vvdw;
 267
 268             fscal            = fvdw;
 269
 270             /* Calculate temporary vectorial force */
 271             tx               = fscal*dx00;
 272             ty               = fscal*dy00;
 273             tz               = fscal*dz00;
 274
 275             /* Update vectorial force */
 276             fix0            += tx;
 277             fiy0            += ty;
 278             fiz0            += tz;
 279             f[j_coord_offset+DIM*0+XX] -= tx;
 280             f[j_coord_offset+DIM*0+YY] -= ty;
 281             f[j_coord_offset+DIM*0+ZZ] -= tz;
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             r10              = rsq10*rinv10;
 288
 289             qq10             = iq1*jq0;
 290
 291             /* EWALD ELECTROSTATICS */
 292
 293             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 294             ewrt             = r10*ewtabscale;
 295             ewitab           = ewrt;
 296             eweps            = ewrt-ewitab;
 297             ewitab           = 4*ewitab;
 298             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 299             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 300             felec            = qq10*rinv10*(rinvsq10-felec);
 301
 302             /* Update potential sums from outer loop */
 303             velecsum        += velec;
 304
 305             fscal            = felec;
 306
 307             /* Calculate temporary vectorial force */
 308             tx               = fscal*dx10;
 309             ty               = fscal*dy10;
 310             tz               = fscal*dz10;
 311
 312             /* Update vectorial force */
 313             fix1            += tx;
 314             fiy1            += ty;
 315             fiz1            += tz;
 316             f[j_coord_offset+DIM*0+XX] -= tx;
 317             f[j_coord_offset+DIM*0+YY] -= ty;
 318             f[j_coord_offset+DIM*0+ZZ] -= tz;
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             r20              = rsq20*rinv20;
 325
 326             qq20             = iq2*jq0;
 327
 328             /* EWALD ELECTROSTATICS */
 329
 330             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 331             ewrt             = r20*ewtabscale;
 332             ewitab           = ewrt;
 333             eweps            = ewrt-ewitab;
 334             ewitab           = 4*ewitab;
 335             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 336             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 337             felec            = qq20*rinv20*(rinvsq20-felec);
 338
 339             /* Update potential sums from outer loop */
 340             velecsum        += velec;
 341
 342             fscal            = felec;
 343
 344             /* Calculate temporary vectorial force */
 345             tx               = fscal*dx20;
 346             ty               = fscal*dy20;
 347             tz               = fscal*dz20;
 348
 349             /* Update vectorial force */
 350             fix2            += tx;
 351             fiy2            += ty;
 352             fiz2            += tz;
 353             f[j_coord_offset+DIM*0+XX] -= tx;
 354             f[j_coord_offset+DIM*0+YY] -= ty;
 355             f[j_coord_offset+DIM*0+ZZ] -= tz;
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             r30              = rsq30*rinv30;
 362
 363             qq30             = iq3*jq0;
 364
 365             /* EWALD ELECTROSTATICS */
 366
 367             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 368             ewrt             = r30*ewtabscale;
 369             ewitab           = ewrt;
 370             eweps            = ewrt-ewitab;
 371             ewitab           = 4*ewitab;
 372             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 373             velec            = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 374             felec            = qq30*rinv30*(rinvsq30-felec);
 375
 376             /* Update potential sums from outer loop */
 377             velecsum        += velec;
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx30;
 383             ty               = fscal*dy30;
 384             tz               = fscal*dz30;
 385
 386             /* Update vectorial force */
 387             fix3            += tx;
 388             fiy3            += ty;
 389             fiz3            += tz;
 390             f[j_coord_offset+DIM*0+XX] -= tx;
 391             f[j_coord_offset+DIM*0+YY] -= ty;
 392             f[j_coord_offset+DIM*0+ZZ] -= tz;
 393
 394             /* Inner loop uses 178 flops */
 395         }
 396         /* End of innermost loop */
 397
 398         tx = ty = tz = 0;
 399         f[i_coord_offset+DIM*0+XX] += fix0;
 400         f[i_coord_offset+DIM*0+YY] += fiy0;
 401         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 402         tx                         += fix0;
 403         ty                         += fiy0;
 404         tz                         += fiz0;
 405         f[i_coord_offset+DIM*1+XX] += fix1;
 406         f[i_coord_offset+DIM*1+YY] += fiy1;
 407         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 408         tx                         += fix1;
 409         ty                         += fiy1;
 410         tz                         += fiz1;
 411         f[i_coord_offset+DIM*2+XX] += fix2;
 412         f[i_coord_offset+DIM*2+YY] += fiy2;
 413         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 414         tx                         += fix2;
 415         ty                         += fiy2;
 416         tz                         += fiz2;
 417         f[i_coord_offset+DIM*3+XX] += fix3;
 418         f[i_coord_offset+DIM*3+YY] += fiy3;
 419         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 420         tx                         += fix3;
 421         ty                         += fiy3;
 422         tz                         += fiz3;
 423         fshift[i_shift_offset+XX]  += tx;
 424         fshift[i_shift_offset+YY]  += ty;
 425         fshift[i_shift_offset+ZZ]  += tz;
 426
 427         ggid                        = gid[iidx];
 428         /* Update potential energies */
 429         kernel_data->energygrp_elec[ggid] += velecsum;
 430         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 431
 432         /* Increment number of inner iterations */
 433         inneriter                  += j_index_end - j_index_start;
 434
 435         /* Outer loop uses 41 flops */
 436     }
 437
 438     /* Increment number of outer iterations */
 439     outeriter        += nri;
 440
 441     /* Update outer/inner flops */
 442
 443     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*178);
 444 }
 445 /*
 446  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
 447  * Electrostatics interaction: Ewald
 448  * VdW interaction:            CubicSplineTable
 449  * Geometry:                   Water4-Particle
 450  * Calculate force/pot:        Force
 451  */
 452 void
 453 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
 454                     (t_nblist                    * gmx_restrict       nlist,
 455                      rvec                        * gmx_restrict          xx,
 456                      rvec                        * gmx_restrict          ff,
 457                      t_forcerec                  * gmx_restrict          fr,
 458                      t_mdatoms                   * gmx_restrict     mdatoms,
 459                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 460                      t_nrnb                      * gmx_restrict        nrnb)
 461 {
 462     int              i_shift_offset,i_coord_offset,j_coord_offset;
 463     int              j_index_start,j_index_end;
 464     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 465     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 466     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 467     real             *shiftvec,*fshift,*x,*f;
 468     int              vdwioffset0;
 469     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 470     int              vdwioffset1;
 471     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 472     int              vdwioffset2;
 473     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 474     int              vdwioffset3;
 475     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 476     int              vdwjidx0;
 477     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 478     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 479     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 480     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 481     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 482     real             velec,felec,velecsum,facel,crf,krf,krf2;
 483     real             *charge;
 484     int              nvdwtype;
 485     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 486     int              *vdwtype;
 487     real             *vdwparam;
 488     int              vfitab;
 489     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 490     real             *vftab;
 491     int              ewitab;
 492     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 493     real             *ewtab;
 494
 495     x                = xx[0];
 496     f                = ff[0];
 497
 498     nri              = nlist->nri;
 499     iinr             = nlist->iinr;
 500     jindex           = nlist->jindex;
 501     jjnr             = nlist->jjnr;
 502     shiftidx         = nlist->shift;
 503     gid              = nlist->gid;
 504     shiftvec         = fr->shift_vec[0];
 505     fshift           = fr->fshift[0];
 506     facel            = fr->epsfac;
 507     charge           = mdatoms->chargeA;
 508     nvdwtype         = fr->ntype;
 509     vdwparam         = fr->nbfp;
 510     vdwtype          = mdatoms->typeA;
 511
 512     vftab            = kernel_data->table_vdw->data;
 513     vftabscale       = kernel_data->table_vdw->scale;
 514
 515     sh_ewald         = fr->ic->sh_ewald;
 516     ewtab            = fr->ic->tabq_coul_F;
 517     ewtabscale       = fr->ic->tabq_scale;
 518     ewtabhalfspace   = 0.5/ewtabscale;
 519
 520     /* Setup water-specific parameters */
 521     inr              = nlist->iinr[0];
 522     iq1              = facel*charge[inr+1];
 523     iq2              = facel*charge[inr+2];
 524     iq3              = facel*charge[inr+3];
 525     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 526
 527     outeriter        = 0;
 528     inneriter        = 0;
 529
 530     /* Start outer loop over neighborlists */
 531     for(iidx=0; iidx<nri; iidx++)
 532     {
 533         /* Load shift vector for this list */
 534         i_shift_offset   = DIM*shiftidx[iidx];
 535         shX              = shiftvec[i_shift_offset+XX];
 536         shY              = shiftvec[i_shift_offset+YY];
 537         shZ              = shiftvec[i_shift_offset+ZZ];
 538
 539         /* Load limits for loop over neighbors */
 540         j_index_start    = jindex[iidx];
 541         j_index_end      = jindex[iidx+1];
 542
 543         /* Get outer coordinate index */
 544         inr              = iinr[iidx];
 545         i_coord_offset   = DIM*inr;
 546
 547         /* Load i particle coords and add shift vector */
 548         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 549         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 550         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 551         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 552         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 553         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 554         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 555         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 556         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 557         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 558         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 559         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 560
 561         fix0             = 0.0;
 562         fiy0             = 0.0;
 563         fiz0             = 0.0;
 564         fix1             = 0.0;
 565         fiy1             = 0.0;
 566         fiz1             = 0.0;
 567         fix2             = 0.0;
 568         fiy2             = 0.0;
 569         fiz2             = 0.0;
 570         fix3             = 0.0;
 571         fiy3             = 0.0;
 572         fiz3             = 0.0;
 573
 574         /* Start inner kernel loop */
 575         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 576         {
 577             /* Get j neighbor index, and coordinate index */
 578             jnr              = jjnr[jidx];
 579             j_coord_offset   = DIM*jnr;
 580
 581             /* load j atom coordinates */
 582             jx0              = x[j_coord_offset+DIM*0+XX];
 583             jy0              = x[j_coord_offset+DIM*0+YY];
 584             jz0              = x[j_coord_offset+DIM*0+ZZ];
 585
 586             /* Calculate displacement vector */
 587             dx00             = ix0 - jx0;
 588             dy00             = iy0 - jy0;
 589             dz00             = iz0 - jz0;
 590             dx10             = ix1 - jx0;
 591             dy10             = iy1 - jy0;
 592             dz10             = iz1 - jz0;
 593             dx20             = ix2 - jx0;
 594             dy20             = iy2 - jy0;
 595             dz20             = iz2 - jz0;
 596             dx30             = ix3 - jx0;
 597             dy30             = iy3 - jy0;
 598             dz30             = iz3 - jz0;
 599
 600             /* Calculate squared distance and things based on it */
 601             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 602             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 603             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 604             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 605
 606             rinv00           = gmx_invsqrt(rsq00);
 607             rinv10           = gmx_invsqrt(rsq10);
 608             rinv20           = gmx_invsqrt(rsq20);
 609             rinv30           = gmx_invsqrt(rsq30);
 610
 611             rinvsq10         = rinv10*rinv10;
 612             rinvsq20         = rinv20*rinv20;
 613             rinvsq30         = rinv30*rinv30;
 614
 615             /* Load parameters for j particles */
 616             jq0              = charge[jnr+0];
 617             vdwjidx0         = 2*vdwtype[jnr+0];
 618
 619             /**************************
 620              * CALCULATE INTERACTIONS *
 621              **************************/
 622
 623             r00              = rsq00*rinv00;
 624
 625             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 626             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 627
 628             /* Calculate table index by multiplying r with table scale and truncate to integer */
 629             rt               = r00*vftabscale;
 630             vfitab           = rt;
 631             vfeps            = rt-vfitab;
 632             vfitab           = 2*4*vfitab;
 633
 634             /* CUBIC SPLINE TABLE DISPERSION */
 635             vfitab          += 0;
 636             F                = vftab[vfitab+1];
 637             Geps             = vfeps*vftab[vfitab+2];
 638             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 639             Fp               = F+Geps+Heps2;
 640             FF               = Fp+Geps+2.0*Heps2;
 641             fvdw6            = c6_00*FF;
 642
 643             /* CUBIC SPLINE TABLE REPULSION */
 644             F                = vftab[vfitab+5];
 645             Geps             = vfeps*vftab[vfitab+6];
 646             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 647             Fp               = F+Geps+Heps2;
 648             FF               = Fp+Geps+2.0*Heps2;
 649             fvdw12           = c12_00*FF;
 650             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 651
 652             fscal            = fvdw;
 653
 654             /* Calculate temporary vectorial force */
 655             tx               = fscal*dx00;
 656             ty               = fscal*dy00;
 657             tz               = fscal*dz00;
 658
 659             /* Update vectorial force */
 660             fix0            += tx;
 661             fiy0            += ty;
 662             fiz0            += tz;
 663             f[j_coord_offset+DIM*0+XX] -= tx;
 664             f[j_coord_offset+DIM*0+YY] -= ty;
 665             f[j_coord_offset+DIM*0+ZZ] -= tz;
 666
 667             /**************************
 668              * CALCULATE INTERACTIONS *
 669              **************************/
 670
 671             r10              = rsq10*rinv10;
 672
 673             qq10             = iq1*jq0;
 674
 675             /* EWALD ELECTROSTATICS */
 676
 677             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 678             ewrt             = r10*ewtabscale;
 679             ewitab           = ewrt;
 680             eweps            = ewrt-ewitab;
 681             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 682             felec            = qq10*rinv10*(rinvsq10-felec);
 683
 684             fscal            = felec;
 685
 686             /* Calculate temporary vectorial force */
 687             tx               = fscal*dx10;
 688             ty               = fscal*dy10;
 689             tz               = fscal*dz10;
 690
 691             /* Update vectorial force */
 692             fix1            += tx;
 693             fiy1            += ty;
 694             fiz1            += tz;
 695             f[j_coord_offset+DIM*0+XX] -= tx;
 696             f[j_coord_offset+DIM*0+YY] -= ty;
 697             f[j_coord_offset+DIM*0+ZZ] -= tz;
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             r20              = rsq20*rinv20;
 704
 705             qq20             = iq2*jq0;
 706
 707             /* EWALD ELECTROSTATICS */
 708
 709             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 710             ewrt             = r20*ewtabscale;
 711             ewitab           = ewrt;
 712             eweps            = ewrt-ewitab;
 713             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 714             felec            = qq20*rinv20*(rinvsq20-felec);
 715
 716             fscal            = felec;
 717
 718             /* Calculate temporary vectorial force */
 719             tx               = fscal*dx20;
 720             ty               = fscal*dy20;
 721             tz               = fscal*dz20;
 722
 723             /* Update vectorial force */
 724             fix2            += tx;
 725             fiy2            += ty;
 726             fiz2            += tz;
 727             f[j_coord_offset+DIM*0+XX] -= tx;
 728             f[j_coord_offset+DIM*0+YY] -= ty;
 729             f[j_coord_offset+DIM*0+ZZ] -= tz;
 730
 731             /**************************
 732              * CALCULATE INTERACTIONS *
 733              **************************/
 734
 735             r30              = rsq30*rinv30;
 736
 737             qq30             = iq3*jq0;
 738
 739             /* EWALD ELECTROSTATICS */
 740
 741             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 742             ewrt             = r30*ewtabscale;
 743             ewitab           = ewrt;
 744             eweps            = ewrt-ewitab;
 745             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 746             felec            = qq30*rinv30*(rinvsq30-felec);
 747
 748             fscal            = felec;
 749
 750             /* Calculate temporary vectorial force */
 751             tx               = fscal*dx30;
 752             ty               = fscal*dy30;
 753             tz               = fscal*dz30;
 754
 755             /* Update vectorial force */
 756             fix3            += tx;
 757             fiy3            += ty;
 758             fiz3            += tz;
 759             f[j_coord_offset+DIM*0+XX] -= tx;
 760             f[j_coord_offset+DIM*0+YY] -= ty;
 761             f[j_coord_offset+DIM*0+ZZ] -= tz;
 762
 763             /* Inner loop uses 149 flops */
 764         }
 765         /* End of innermost loop */
 766
 767         tx = ty = tz = 0;
 768         f[i_coord_offset+DIM*0+XX] += fix0;
 769         f[i_coord_offset+DIM*0+YY] += fiy0;
 770         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 771         tx                         += fix0;
 772         ty                         += fiy0;
 773         tz                         += fiz0;
 774         f[i_coord_offset+DIM*1+XX] += fix1;
 775         f[i_coord_offset+DIM*1+YY] += fiy1;
 776         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 777         tx                         += fix1;
 778         ty                         += fiy1;
 779         tz                         += fiz1;
 780         f[i_coord_offset+DIM*2+XX] += fix2;
 781         f[i_coord_offset+DIM*2+YY] += fiy2;
 782         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 783         tx                         += fix2;
 784         ty                         += fiy2;
 785         tz                         += fiz2;
 786         f[i_coord_offset+DIM*3+XX] += fix3;
 787         f[i_coord_offset+DIM*3+YY] += fiy3;
 788         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 789         tx                         += fix3;
 790         ty                         += fiy3;
 791         tz                         += fiz3;
 792         fshift[i_shift_offset+XX]  += tx;
 793         fshift[i_shift_offset+YY]  += ty;
 794         fshift[i_shift_offset+ZZ]  += tz;
 795
 796         /* Increment number of inner iterations */
 797         inneriter                  += j_index_end - j_index_start;
 798
 799         /* Outer loop uses 39 flops */
 800     }
 801
 802     /* Increment number of outer iterations */
 803     outeriter        += nri;
 804
 805     /* Update outer/inner flops */
 806
 807     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*149);
 808 }