src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_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
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = fr->epsfac;
 108     charge           = mdatoms->chargeA;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     vftab            = kernel_data->table_elec_vdw->data;
 114     vftabscale       = kernel_data->table_elec_vdw->scale;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq1              = facel*charge[inr+1];
 119     iq2              = facel*charge[inr+2];
 120     iq3              = facel*charge[inr+3];
 121     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131         shX              = shiftvec[i_shift_offset+XX];
 132         shY              = shiftvec[i_shift_offset+YY];
 133         shZ              = shiftvec[i_shift_offset+ZZ];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 145         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 146         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 147         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 148         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 149         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 150         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 151         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 152         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 153         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 154         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 155         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 156
 157         fix0             = 0.0;
 158         fiy0             = 0.0;
 159         fiz0             = 0.0;
 160         fix1             = 0.0;
 161         fiy1             = 0.0;
 162         fiz1             = 0.0;
 163         fix2             = 0.0;
 164         fiy2             = 0.0;
 165         fiz2             = 0.0;
 166         fix3             = 0.0;
 167         fiy3             = 0.0;
 168         fiz3             = 0.0;
 169
 170         /* Reset potential sums */
 171         velecsum         = 0.0;
 172         vvdwsum          = 0.0;
 173
 174         /* Start inner kernel loop */
 175         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 176         {
 177             /* Get j neighbor index, and coordinate index */
 178             jnr              = jjnr[jidx];
 179             j_coord_offset   = DIM*jnr;
 180
 181             /* load j atom coordinates */
 182             jx0              = x[j_coord_offset+DIM*0+XX];
 183             jy0              = x[j_coord_offset+DIM*0+YY];
 184             jz0              = x[j_coord_offset+DIM*0+ZZ];
 185
 186             /* Calculate displacement vector */
 187             dx00             = ix0 - jx0;
 188             dy00             = iy0 - jy0;
 189             dz00             = iz0 - jz0;
 190             dx10             = ix1 - jx0;
 191             dy10             = iy1 - jy0;
 192             dz10             = iz1 - jz0;
 193             dx20             = ix2 - jx0;
 194             dy20             = iy2 - jy0;
 195             dz20             = iz2 - jz0;
 196             dx30             = ix3 - jx0;
 197             dy30             = iy3 - jy0;
 198             dz30             = iz3 - jz0;
 199
 200             /* Calculate squared distance and things based on it */
 201             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 202             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 203             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 204             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 205
 206             rinv00           = gmx_invsqrt(rsq00);
 207             rinv10           = gmx_invsqrt(rsq10);
 208             rinv20           = gmx_invsqrt(rsq20);
 209             rinv30           = gmx_invsqrt(rsq30);
 210
 211             /* Load parameters for j particles */
 212             jq0              = charge[jnr+0];
 213             vdwjidx0         = 2*vdwtype[jnr+0];
 214
 215             /**************************
 216              * CALCULATE INTERACTIONS *
 217              **************************/
 218
 219             r00              = rsq00*rinv00;
 220
 221             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 222             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 223
 224             /* Calculate table index by multiplying r with table scale and truncate to integer */
 225             rt               = r00*vftabscale;
 226             vfitab           = rt;
 227             vfeps            = rt-vfitab;
 228             vfitab           = 3*4*vfitab;
 229
 230             /* CUBIC SPLINE TABLE DISPERSION */
 231             vfitab          += 4;
 232             Y                = vftab[vfitab];
 233             F                = vftab[vfitab+1];
 234             Geps             = vfeps*vftab[vfitab+2];
 235             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 236             Fp               = F+Geps+Heps2;
 237             VV               = Y+vfeps*Fp;
 238             vvdw6            = c6_00*VV;
 239             FF               = Fp+Geps+2.0*Heps2;
 240             fvdw6            = c6_00*FF;
 241
 242             /* CUBIC SPLINE TABLE REPULSION */
 243             Y                = vftab[vfitab+4];
 244             F                = vftab[vfitab+5];
 245             Geps             = vfeps*vftab[vfitab+6];
 246             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 247             Fp               = F+Geps+Heps2;
 248             VV               = Y+vfeps*Fp;
 249             vvdw12           = c12_00*VV;
 250             FF               = Fp+Geps+2.0*Heps2;
 251             fvdw12           = c12_00*FF;
 252             vvdw             = vvdw12+vvdw6;
 253             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 254
 255             /* Update potential sums from outer loop */
 256             vvdwsum         += vvdw;
 257
 258             fscal            = fvdw;
 259
 260             /* Calculate temporary vectorial force */
 261             tx               = fscal*dx00;
 262             ty               = fscal*dy00;
 263             tz               = fscal*dz00;
 264
 265             /* Update vectorial force */
 266             fix0            += tx;
 267             fiy0            += ty;
 268             fiz0            += tz;
 269             f[j_coord_offset+DIM*0+XX] -= tx;
 270             f[j_coord_offset+DIM*0+YY] -= ty;
 271             f[j_coord_offset+DIM*0+ZZ] -= tz;
 272
 273             /**************************
 274              * CALCULATE INTERACTIONS *
 275              **************************/
 276
 277             r10              = rsq10*rinv10;
 278
 279             qq10             = iq1*jq0;
 280
 281             /* Calculate table index by multiplying r with table scale and truncate to integer */
 282             rt               = r10*vftabscale;
 283             vfitab           = rt;
 284             vfeps            = rt-vfitab;
 285             vfitab           = 3*4*vfitab;
 286
 287             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 288             Y                = vftab[vfitab];
 289             F                = vftab[vfitab+1];
 290             Geps             = vfeps*vftab[vfitab+2];
 291             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 292             Fp               = F+Geps+Heps2;
 293             VV               = Y+vfeps*Fp;
 294             velec            = qq10*VV;
 295             FF               = Fp+Geps+2.0*Heps2;
 296             felec            = -qq10*FF*vftabscale*rinv10;
 297
 298             /* Update potential sums from outer loop */
 299             velecsum        += velec;
 300
 301             fscal            = felec;
 302
 303             /* Calculate temporary vectorial force */
 304             tx               = fscal*dx10;
 305             ty               = fscal*dy10;
 306             tz               = fscal*dz10;
 307
 308             /* Update vectorial force */
 309             fix1            += tx;
 310             fiy1            += ty;
 311             fiz1            += tz;
 312             f[j_coord_offset+DIM*0+XX] -= tx;
 313             f[j_coord_offset+DIM*0+YY] -= ty;
 314             f[j_coord_offset+DIM*0+ZZ] -= tz;
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             r20              = rsq20*rinv20;
 321
 322             qq20             = iq2*jq0;
 323
 324             /* Calculate table index by multiplying r with table scale and truncate to integer */
 325             rt               = r20*vftabscale;
 326             vfitab           = rt;
 327             vfeps            = rt-vfitab;
 328             vfitab           = 3*4*vfitab;
 329
 330             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 331             Y                = vftab[vfitab];
 332             F                = vftab[vfitab+1];
 333             Geps             = vfeps*vftab[vfitab+2];
 334             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 335             Fp               = F+Geps+Heps2;
 336             VV               = Y+vfeps*Fp;
 337             velec            = qq20*VV;
 338             FF               = Fp+Geps+2.0*Heps2;
 339             felec            = -qq20*FF*vftabscale*rinv20;
 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             /* Calculate table index by multiplying r with table scale and truncate to integer */
 368             rt               = r30*vftabscale;
 369             vfitab           = rt;
 370             vfeps            = rt-vfitab;
 371             vfitab           = 3*4*vfitab;
 372
 373             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 374             Y                = vftab[vfitab];
 375             F                = vftab[vfitab+1];
 376             Geps             = vfeps*vftab[vfitab+2];
 377             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 378             Fp               = F+Geps+Heps2;
 379             VV               = Y+vfeps*Fp;
 380             velec            = qq30*VV;
 381             FF               = Fp+Geps+2.0*Heps2;
 382             felec            = -qq30*FF*vftabscale*rinv30;
 383
 384             /* Update potential sums from outer loop */
 385             velecsum        += velec;
 386
 387             fscal            = felec;
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = fscal*dx30;
 391             ty               = fscal*dy30;
 392             tz               = fscal*dz30;
 393
 394             /* Update vectorial force */
 395             fix3            += tx;
 396             fiy3            += ty;
 397             fiz3            += tz;
 398             f[j_coord_offset+DIM*0+XX] -= tx;
 399             f[j_coord_offset+DIM*0+YY] -= ty;
 400             f[j_coord_offset+DIM*0+ZZ] -= tz;
 401
 402             /* Inner loop uses 181 flops */
 403         }
 404         /* End of innermost loop */
 405
 406         tx = ty = tz = 0;
 407         f[i_coord_offset+DIM*0+XX] += fix0;
 408         f[i_coord_offset+DIM*0+YY] += fiy0;
 409         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 410         tx                         += fix0;
 411         ty                         += fiy0;
 412         tz                         += fiz0;
 413         f[i_coord_offset+DIM*1+XX] += fix1;
 414         f[i_coord_offset+DIM*1+YY] += fiy1;
 415         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 416         tx                         += fix1;
 417         ty                         += fiy1;
 418         tz                         += fiz1;
 419         f[i_coord_offset+DIM*2+XX] += fix2;
 420         f[i_coord_offset+DIM*2+YY] += fiy2;
 421         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 422         tx                         += fix2;
 423         ty                         += fiy2;
 424         tz                         += fiz2;
 425         f[i_coord_offset+DIM*3+XX] += fix3;
 426         f[i_coord_offset+DIM*3+YY] += fiy3;
 427         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 428         tx                         += fix3;
 429         ty                         += fiy3;
 430         tz                         += fiz3;
 431         fshift[i_shift_offset+XX]  += tx;
 432         fshift[i_shift_offset+YY]  += ty;
 433         fshift[i_shift_offset+ZZ]  += tz;
 434
 435         ggid                        = gid[iidx];
 436         /* Update potential energies */
 437         kernel_data->energygrp_elec[ggid] += velecsum;
 438         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 439
 440         /* Increment number of inner iterations */
 441         inneriter                  += j_index_end - j_index_start;
 442
 443         /* Outer loop uses 41 flops */
 444     }
 445
 446     /* Increment number of outer iterations */
 447     outeriter        += nri;
 448
 449     /* Update outer/inner flops */
 450
 451     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*181);
 452 }
 453 /*
 454  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_c
 455  * Electrostatics interaction: CubicSplineTable
 456  * VdW interaction:            CubicSplineTable
 457  * Geometry:                   Water4-Particle
 458  * Calculate force/pot:        Force
 459  */
 460 void
 461 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_c
 462                     (t_nblist                    * gmx_restrict       nlist,
 463                      rvec                        * gmx_restrict          xx,
 464                      rvec                        * gmx_restrict          ff,
 465                      t_forcerec                  * gmx_restrict          fr,
 466                      t_mdatoms                   * gmx_restrict     mdatoms,
 467                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 468                      t_nrnb                      * gmx_restrict        nrnb)
 469 {
 470     int              i_shift_offset,i_coord_offset,j_coord_offset;
 471     int              j_index_start,j_index_end;
 472     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 473     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 474     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 475     real             *shiftvec,*fshift,*x,*f;
 476     int              vdwioffset0;
 477     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 478     int              vdwioffset1;
 479     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 480     int              vdwioffset2;
 481     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 482     int              vdwioffset3;
 483     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 484     int              vdwjidx0;
 485     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 486     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 487     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 488     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 489     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 490     real             velec,felec,velecsum,facel,crf,krf,krf2;
 491     real             *charge;
 492     int              nvdwtype;
 493     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 494     int              *vdwtype;
 495     real             *vdwparam;
 496     int              vfitab;
 497     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 498     real             *vftab;
 499
 500     x                = xx[0];
 501     f                = ff[0];
 502
 503     nri              = nlist->nri;
 504     iinr             = nlist->iinr;
 505     jindex           = nlist->jindex;
 506     jjnr             = nlist->jjnr;
 507     shiftidx         = nlist->shift;
 508     gid              = nlist->gid;
 509     shiftvec         = fr->shift_vec[0];
 510     fshift           = fr->fshift[0];
 511     facel            = fr->epsfac;
 512     charge           = mdatoms->chargeA;
 513     nvdwtype         = fr->ntype;
 514     vdwparam         = fr->nbfp;
 515     vdwtype          = mdatoms->typeA;
 516
 517     vftab            = kernel_data->table_elec_vdw->data;
 518     vftabscale       = kernel_data->table_elec_vdw->scale;
 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             /* Load parameters for j particles */
 612             jq0              = charge[jnr+0];
 613             vdwjidx0         = 2*vdwtype[jnr+0];
 614
 615             /**************************
 616              * CALCULATE INTERACTIONS *
 617              **************************/
 618
 619             r00              = rsq00*rinv00;
 620
 621             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 622             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 623
 624             /* Calculate table index by multiplying r with table scale and truncate to integer */
 625             rt               = r00*vftabscale;
 626             vfitab           = rt;
 627             vfeps            = rt-vfitab;
 628             vfitab           = 3*4*vfitab;
 629
 630             /* CUBIC SPLINE TABLE DISPERSION */
 631             vfitab          += 4;
 632             F                = vftab[vfitab+1];
 633             Geps             = vfeps*vftab[vfitab+2];
 634             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 635             Fp               = F+Geps+Heps2;
 636             FF               = Fp+Geps+2.0*Heps2;
 637             fvdw6            = c6_00*FF;
 638
 639             /* CUBIC SPLINE TABLE REPULSION */
 640             F                = vftab[vfitab+5];
 641             Geps             = vfeps*vftab[vfitab+6];
 642             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 643             Fp               = F+Geps+Heps2;
 644             FF               = Fp+Geps+2.0*Heps2;
 645             fvdw12           = c12_00*FF;
 646             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 647
 648             fscal            = fvdw;
 649
 650             /* Calculate temporary vectorial force */
 651             tx               = fscal*dx00;
 652             ty               = fscal*dy00;
 653             tz               = fscal*dz00;
 654
 655             /* Update vectorial force */
 656             fix0            += tx;
 657             fiy0            += ty;
 658             fiz0            += tz;
 659             f[j_coord_offset+DIM*0+XX] -= tx;
 660             f[j_coord_offset+DIM*0+YY] -= ty;
 661             f[j_coord_offset+DIM*0+ZZ] -= tz;
 662
 663             /**************************
 664              * CALCULATE INTERACTIONS *
 665              **************************/
 666
 667             r10              = rsq10*rinv10;
 668
 669             qq10             = iq1*jq0;
 670
 671             /* Calculate table index by multiplying r with table scale and truncate to integer */
 672             rt               = r10*vftabscale;
 673             vfitab           = rt;
 674             vfeps            = rt-vfitab;
 675             vfitab           = 3*4*vfitab;
 676
 677             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 678             F                = vftab[vfitab+1];
 679             Geps             = vfeps*vftab[vfitab+2];
 680             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 681             Fp               = F+Geps+Heps2;
 682             FF               = Fp+Geps+2.0*Heps2;
 683             felec            = -qq10*FF*vftabscale*rinv10;
 684
 685             fscal            = felec;
 686
 687             /* Calculate temporary vectorial force */
 688             tx               = fscal*dx10;
 689             ty               = fscal*dy10;
 690             tz               = fscal*dz10;
 691
 692             /* Update vectorial force */
 693             fix1            += tx;
 694             fiy1            += ty;
 695             fiz1            += tz;
 696             f[j_coord_offset+DIM*0+XX] -= tx;
 697             f[j_coord_offset+DIM*0+YY] -= ty;
 698             f[j_coord_offset+DIM*0+ZZ] -= tz;
 699
 700             /**************************
 701              * CALCULATE INTERACTIONS *
 702              **************************/
 703
 704             r20              = rsq20*rinv20;
 705
 706             qq20             = iq2*jq0;
 707
 708             /* Calculate table index by multiplying r with table scale and truncate to integer */
 709             rt               = r20*vftabscale;
 710             vfitab           = rt;
 711             vfeps            = rt-vfitab;
 712             vfitab           = 3*4*vfitab;
 713
 714             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 715             F                = vftab[vfitab+1];
 716             Geps             = vfeps*vftab[vfitab+2];
 717             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 718             Fp               = F+Geps+Heps2;
 719             FF               = Fp+Geps+2.0*Heps2;
 720             felec            = -qq20*FF*vftabscale*rinv20;
 721
 722             fscal            = felec;
 723
 724             /* Calculate temporary vectorial force */
 725             tx               = fscal*dx20;
 726             ty               = fscal*dy20;
 727             tz               = fscal*dz20;
 728
 729             /* Update vectorial force */
 730             fix2            += tx;
 731             fiy2            += ty;
 732             fiz2            += tz;
 733             f[j_coord_offset+DIM*0+XX] -= tx;
 734             f[j_coord_offset+DIM*0+YY] -= ty;
 735             f[j_coord_offset+DIM*0+ZZ] -= tz;
 736
 737             /**************************
 738              * CALCULATE INTERACTIONS *
 739              **************************/
 740
 741             r30              = rsq30*rinv30;
 742
 743             qq30             = iq3*jq0;
 744
 745             /* Calculate table index by multiplying r with table scale and truncate to integer */
 746             rt               = r30*vftabscale;
 747             vfitab           = rt;
 748             vfeps            = rt-vfitab;
 749             vfitab           = 3*4*vfitab;
 750
 751             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 752             F                = vftab[vfitab+1];
 753             Geps             = vfeps*vftab[vfitab+2];
 754             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 755             Fp               = F+Geps+Heps2;
 756             FF               = Fp+Geps+2.0*Heps2;
 757             felec            = -qq30*FF*vftabscale*rinv30;
 758
 759             fscal            = felec;
 760
 761             /* Calculate temporary vectorial force */
 762             tx               = fscal*dx30;
 763             ty               = fscal*dy30;
 764             tz               = fscal*dz30;
 765
 766             /* Update vectorial force */
 767             fix3            += tx;
 768             fiy3            += ty;
 769             fiz3            += tz;
 770             f[j_coord_offset+DIM*0+XX] -= tx;
 771             f[j_coord_offset+DIM*0+YY] -= ty;
 772             f[j_coord_offset+DIM*0+ZZ] -= tz;
 773
 774             /* Inner loop uses 161 flops */
 775         }
 776         /* End of innermost loop */
 777
 778         tx = ty = tz = 0;
 779         f[i_coord_offset+DIM*0+XX] += fix0;
 780         f[i_coord_offset+DIM*0+YY] += fiy0;
 781         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 782         tx                         += fix0;
 783         ty                         += fiy0;
 784         tz                         += fiz0;
 785         f[i_coord_offset+DIM*1+XX] += fix1;
 786         f[i_coord_offset+DIM*1+YY] += fiy1;
 787         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 788         tx                         += fix1;
 789         ty                         += fiy1;
 790         tz                         += fiz1;
 791         f[i_coord_offset+DIM*2+XX] += fix2;
 792         f[i_coord_offset+DIM*2+YY] += fiy2;
 793         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 794         tx                         += fix2;
 795         ty                         += fiy2;
 796         tz                         += fiz2;
 797         f[i_coord_offset+DIM*3+XX] += fix3;
 798         f[i_coord_offset+DIM*3+YY] += fiy3;
 799         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 800         tx                         += fix3;
 801         ty                         += fiy3;
 802         tz                         += fiz3;
 803         fshift[i_shift_offset+XX]  += tx;
 804         fshift[i_shift_offset+YY]  += ty;
 805         fshift[i_shift_offset+ZZ]  += tz;
 806
 807         /* Increment number of inner iterations */
 808         inneriter                  += j_index_end - j_index_start;
 809
 810         /* Outer loop uses 39 flops */
 811     }
 812
 813     /* Increment number of outer iterations */
 814     outeriter        += nri;
 815
 816     /* Update outer/inner flops */
 817
 818     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*161);
 819 }