src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73     int              vfitab;
  74     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  75     real             *vftab;
  76
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = fr->epsfac;
  89     charge           = mdatoms->chargeA;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     vftab            = kernel_data->table_elec_vdw->data;
  95     vftabscale       = kernel_data->table_elec_vdw->scale;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq0              = facel*charge[inr+0];
 100     iq1              = facel*charge[inr+1];
 101     iq2              = facel*charge[inr+2];
 102     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 129         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 130         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 131         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 132         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 133         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 134
 135         fix0             = 0.0;
 136         fiy0             = 0.0;
 137         fiz0             = 0.0;
 138         fix1             = 0.0;
 139         fiy1             = 0.0;
 140         fiz1             = 0.0;
 141         fix2             = 0.0;
 142         fiy2             = 0.0;
 143         fiz2             = 0.0;
 144
 145         /* Reset potential sums */
 146         velecsum         = 0.0;
 147         vvdwsum          = 0.0;
 148
 149         /* Start inner kernel loop */
 150         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 151         {
 152             /* Get j neighbor index, and coordinate index */
 153             jnr              = jjnr[jidx];
 154             j_coord_offset   = DIM*jnr;
 155
 156             /* load j atom coordinates */
 157             jx0              = x[j_coord_offset+DIM*0+XX];
 158             jy0              = x[j_coord_offset+DIM*0+YY];
 159             jz0              = x[j_coord_offset+DIM*0+ZZ];
 160
 161             /* Calculate displacement vector */
 162             dx00             = ix0 - jx0;
 163             dy00             = iy0 - jy0;
 164             dz00             = iz0 - jz0;
 165             dx10             = ix1 - jx0;
 166             dy10             = iy1 - jy0;
 167             dz10             = iz1 - jz0;
 168             dx20             = ix2 - jx0;
 169             dy20             = iy2 - jy0;
 170             dz20             = iz2 - jz0;
 171
 172             /* Calculate squared distance and things based on it */
 173             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 174             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 175             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 176
 177             rinv00           = gmx_invsqrt(rsq00);
 178             rinv10           = gmx_invsqrt(rsq10);
 179             rinv20           = gmx_invsqrt(rsq20);
 180
 181             /* Load parameters for j particles */
 182             jq0              = charge[jnr+0];
 183             vdwjidx0         = 2*vdwtype[jnr+0];
 184
 185             /**************************
 186              * CALCULATE INTERACTIONS *
 187              **************************/
 188
 189             r00              = rsq00*rinv00;
 190
 191             qq00             = iq0*jq0;
 192             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 193             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 194
 195             /* Calculate table index by multiplying r with table scale and truncate to integer */
 196             rt               = r00*vftabscale;
 197             vfitab           = rt;
 198             vfeps            = rt-vfitab;
 199             vfitab           = 3*4*vfitab;
 200
 201             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 202             Y                = vftab[vfitab];
 203             F                = vftab[vfitab+1];
 204             Geps             = vfeps*vftab[vfitab+2];
 205             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 206             Fp               = F+Geps+Heps2;
 207             VV               = Y+vfeps*Fp;
 208             velec            = qq00*VV;
 209             FF               = Fp+Geps+2.0*Heps2;
 210             felec            = -qq00*FF*vftabscale*rinv00;
 211
 212             /* CUBIC SPLINE TABLE DISPERSION */
 213             vfitab          += 4;
 214             Y                = vftab[vfitab];
 215             F                = vftab[vfitab+1];
 216             Geps             = vfeps*vftab[vfitab+2];
 217             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 218             Fp               = F+Geps+Heps2;
 219             VV               = Y+vfeps*Fp;
 220             vvdw6            = c6_00*VV;
 221             FF               = Fp+Geps+2.0*Heps2;
 222             fvdw6            = c6_00*FF;
 223
 224             /* CUBIC SPLINE TABLE REPULSION */
 225             Y                = vftab[vfitab+4];
 226             F                = vftab[vfitab+5];
 227             Geps             = vfeps*vftab[vfitab+6];
 228             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 229             Fp               = F+Geps+Heps2;
 230             VV               = Y+vfeps*Fp;
 231             vvdw12           = c12_00*VV;
 232             FF               = Fp+Geps+2.0*Heps2;
 233             fvdw12           = c12_00*FF;
 234             vvdw             = vvdw12+vvdw6;
 235             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 236
 237             /* Update potential sums from outer loop */
 238             velecsum        += velec;
 239             vvdwsum         += vvdw;
 240
 241             fscal            = felec+fvdw;
 242
 243             /* Calculate temporary vectorial force */
 244             tx               = fscal*dx00;
 245             ty               = fscal*dy00;
 246             tz               = fscal*dz00;
 247
 248             /* Update vectorial force */
 249             fix0            += tx;
 250             fiy0            += ty;
 251             fiz0            += tz;
 252             f[j_coord_offset+DIM*0+XX] -= tx;
 253             f[j_coord_offset+DIM*0+YY] -= ty;
 254             f[j_coord_offset+DIM*0+ZZ] -= tz;
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             r10              = rsq10*rinv10;
 261
 262             qq10             = iq1*jq0;
 263
 264             /* Calculate table index by multiplying r with table scale and truncate to integer */
 265             rt               = r10*vftabscale;
 266             vfitab           = rt;
 267             vfeps            = rt-vfitab;
 268             vfitab           = 3*4*vfitab;
 269
 270             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 271             Y                = vftab[vfitab];
 272             F                = vftab[vfitab+1];
 273             Geps             = vfeps*vftab[vfitab+2];
 274             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 275             Fp               = F+Geps+Heps2;
 276             VV               = Y+vfeps*Fp;
 277             velec            = qq10*VV;
 278             FF               = Fp+Geps+2.0*Heps2;
 279             felec            = -qq10*FF*vftabscale*rinv10;
 280
 281             /* Update potential sums from outer loop */
 282             velecsum        += velec;
 283
 284             fscal            = felec;
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = fscal*dx10;
 288             ty               = fscal*dy10;
 289             tz               = fscal*dz10;
 290
 291             /* Update vectorial force */
 292             fix1            += tx;
 293             fiy1            += ty;
 294             fiz1            += tz;
 295             f[j_coord_offset+DIM*0+XX] -= tx;
 296             f[j_coord_offset+DIM*0+YY] -= ty;
 297             f[j_coord_offset+DIM*0+ZZ] -= tz;
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             r20              = rsq20*rinv20;
 304
 305             qq20             = iq2*jq0;
 306
 307             /* Calculate table index by multiplying r with table scale and truncate to integer */
 308             rt               = r20*vftabscale;
 309             vfitab           = rt;
 310             vfeps            = rt-vfitab;
 311             vfitab           = 3*4*vfitab;
 312
 313             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 314             Y                = vftab[vfitab];
 315             F                = vftab[vfitab+1];
 316             Geps             = vfeps*vftab[vfitab+2];
 317             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 318             Fp               = F+Geps+Heps2;
 319             VV               = Y+vfeps*Fp;
 320             velec            = qq20*VV;
 321             FF               = Fp+Geps+2.0*Heps2;
 322             felec            = -qq20*FF*vftabscale*rinv20;
 323
 324             /* Update potential sums from outer loop */
 325             velecsum        += velec;
 326
 327             fscal            = felec;
 328
 329             /* Calculate temporary vectorial force */
 330             tx               = fscal*dx20;
 331             ty               = fscal*dy20;
 332             tz               = fscal*dz20;
 333
 334             /* Update vectorial force */
 335             fix2            += tx;
 336             fiy2            += ty;
 337             fiz2            += tz;
 338             f[j_coord_offset+DIM*0+XX] -= tx;
 339             f[j_coord_offset+DIM*0+YY] -= ty;
 340             f[j_coord_offset+DIM*0+ZZ] -= tz;
 341
 342             /* Inner loop uses 157 flops */
 343         }
 344         /* End of innermost loop */
 345
 346         tx = ty = tz = 0;
 347         f[i_coord_offset+DIM*0+XX] += fix0;
 348         f[i_coord_offset+DIM*0+YY] += fiy0;
 349         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 350         tx                         += fix0;
 351         ty                         += fiy0;
 352         tz                         += fiz0;
 353         f[i_coord_offset+DIM*1+XX] += fix1;
 354         f[i_coord_offset+DIM*1+YY] += fiy1;
 355         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 356         tx                         += fix1;
 357         ty                         += fiy1;
 358         tz                         += fiz1;
 359         f[i_coord_offset+DIM*2+XX] += fix2;
 360         f[i_coord_offset+DIM*2+YY] += fiy2;
 361         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 362         tx                         += fix2;
 363         ty                         += fiy2;
 364         tz                         += fiz2;
 365         fshift[i_shift_offset+XX]  += tx;
 366         fshift[i_shift_offset+YY]  += ty;
 367         fshift[i_shift_offset+ZZ]  += tz;
 368
 369         ggid                        = gid[iidx];
 370         /* Update potential energies */
 371         kernel_data->energygrp_elec[ggid] += velecsum;
 372         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 373
 374         /* Increment number of inner iterations */
 375         inneriter                  += j_index_end - j_index_start;
 376
 377         /* Outer loop uses 32 flops */
 378     }
 379
 380     /* Increment number of outer iterations */
 381     outeriter        += nri;
 382
 383     /* Update outer/inner flops */
 384
 385     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*157);
 386 }
 387 /*
 388  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_c
 389  * Electrostatics interaction: CubicSplineTable
 390  * VdW interaction:            CubicSplineTable
 391  * Geometry:                   Water3-Particle
 392  * Calculate force/pot:        Force
 393  */
 394 void
 395 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_c
 396                     (t_nblist * gmx_restrict                nlist,
 397                      rvec * gmx_restrict                    xx,
 398                      rvec * gmx_restrict                    ff,
 399                      t_forcerec * gmx_restrict              fr,
 400                      t_mdatoms * gmx_restrict               mdatoms,
 401                      nb_kernel_data_t * gmx_restrict        kernel_data,
 402                      t_nrnb * gmx_restrict                  nrnb)
 403 {
 404     int              i_shift_offset,i_coord_offset,j_coord_offset;
 405     int              j_index_start,j_index_end;
 406     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 407     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 408     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 409     real             *shiftvec,*fshift,*x,*f;
 410     int              vdwioffset0;
 411     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 412     int              vdwioffset1;
 413     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 414     int              vdwioffset2;
 415     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 416     int              vdwjidx0;
 417     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 418     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 419     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 420     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 421     real             velec,felec,velecsum,facel,crf,krf,krf2;
 422     real             *charge;
 423     int              nvdwtype;
 424     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 425     int              *vdwtype;
 426     real             *vdwparam;
 427     int              vfitab;
 428     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 429     real             *vftab;
 430
 431     x                = xx[0];
 432     f                = ff[0];
 433
 434     nri              = nlist->nri;
 435     iinr             = nlist->iinr;
 436     jindex           = nlist->jindex;
 437     jjnr             = nlist->jjnr;
 438     shiftidx         = nlist->shift;
 439     gid              = nlist->gid;
 440     shiftvec         = fr->shift_vec[0];
 441     fshift           = fr->fshift[0];
 442     facel            = fr->epsfac;
 443     charge           = mdatoms->chargeA;
 444     nvdwtype         = fr->ntype;
 445     vdwparam         = fr->nbfp;
 446     vdwtype          = mdatoms->typeA;
 447
 448     vftab            = kernel_data->table_elec_vdw->data;
 449     vftabscale       = kernel_data->table_elec_vdw->scale;
 450
 451     /* Setup water-specific parameters */
 452     inr              = nlist->iinr[0];
 453     iq0              = facel*charge[inr+0];
 454     iq1              = facel*charge[inr+1];
 455     iq2              = facel*charge[inr+2];
 456     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 457
 458     outeriter        = 0;
 459     inneriter        = 0;
 460
 461     /* Start outer loop over neighborlists */
 462     for(iidx=0; iidx<nri; iidx++)
 463     {
 464         /* Load shift vector for this list */
 465         i_shift_offset   = DIM*shiftidx[iidx];
 466         shX              = shiftvec[i_shift_offset+XX];
 467         shY              = shiftvec[i_shift_offset+YY];
 468         shZ              = shiftvec[i_shift_offset+ZZ];
 469
 470         /* Load limits for loop over neighbors */
 471         j_index_start    = jindex[iidx];
 472         j_index_end      = jindex[iidx+1];
 473
 474         /* Get outer coordinate index */
 475         inr              = iinr[iidx];
 476         i_coord_offset   = DIM*inr;
 477
 478         /* Load i particle coords and add shift vector */
 479         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 480         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 481         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 482         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 483         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 484         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 485         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 486         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 487         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 488
 489         fix0             = 0.0;
 490         fiy0             = 0.0;
 491         fiz0             = 0.0;
 492         fix1             = 0.0;
 493         fiy1             = 0.0;
 494         fiz1             = 0.0;
 495         fix2             = 0.0;
 496         fiy2             = 0.0;
 497         fiz2             = 0.0;
 498
 499         /* Start inner kernel loop */
 500         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 501         {
 502             /* Get j neighbor index, and coordinate index */
 503             jnr              = jjnr[jidx];
 504             j_coord_offset   = DIM*jnr;
 505
 506             /* load j atom coordinates */
 507             jx0              = x[j_coord_offset+DIM*0+XX];
 508             jy0              = x[j_coord_offset+DIM*0+YY];
 509             jz0              = x[j_coord_offset+DIM*0+ZZ];
 510
 511             /* Calculate displacement vector */
 512             dx00             = ix0 - jx0;
 513             dy00             = iy0 - jy0;
 514             dz00             = iz0 - jz0;
 515             dx10             = ix1 - jx0;
 516             dy10             = iy1 - jy0;
 517             dz10             = iz1 - jz0;
 518             dx20             = ix2 - jx0;
 519             dy20             = iy2 - jy0;
 520             dz20             = iz2 - jz0;
 521
 522             /* Calculate squared distance and things based on it */
 523             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 524             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 525             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 526
 527             rinv00           = gmx_invsqrt(rsq00);
 528             rinv10           = gmx_invsqrt(rsq10);
 529             rinv20           = gmx_invsqrt(rsq20);
 530
 531             /* Load parameters for j particles */
 532             jq0              = charge[jnr+0];
 533             vdwjidx0         = 2*vdwtype[jnr+0];
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             r00              = rsq00*rinv00;
 540
 541             qq00             = iq0*jq0;
 542             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 543             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 544
 545             /* Calculate table index by multiplying r with table scale and truncate to integer */
 546             rt               = r00*vftabscale;
 547             vfitab           = rt;
 548             vfeps            = rt-vfitab;
 549             vfitab           = 3*4*vfitab;
 550
 551             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 552             Y                = vftab[vfitab];
 553             F                = vftab[vfitab+1];
 554             Geps             = vfeps*vftab[vfitab+2];
 555             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 556             Fp               = F+Geps+Heps2;
 557             FF               = Fp+Geps+2.0*Heps2;
 558             felec            = -qq00*FF*vftabscale*rinv00;
 559
 560             /* CUBIC SPLINE TABLE DISPERSION */
 561             vfitab          += 4;
 562             Y                = vftab[vfitab];
 563             F                = vftab[vfitab+1];
 564             Geps             = vfeps*vftab[vfitab+2];
 565             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 566             Fp               = F+Geps+Heps2;
 567             FF               = Fp+Geps+2.0*Heps2;
 568             fvdw6            = c6_00*FF;
 569
 570             /* CUBIC SPLINE TABLE REPULSION */
 571             Y                = vftab[vfitab+4];
 572             F                = vftab[vfitab+5];
 573             Geps             = vfeps*vftab[vfitab+6];
 574             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 575             Fp               = F+Geps+Heps2;
 576             FF               = Fp+Geps+2.0*Heps2;
 577             fvdw12           = c12_00*FF;
 578             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 579
 580             fscal            = felec+fvdw;
 581
 582             /* Calculate temporary vectorial force */
 583             tx               = fscal*dx00;
 584             ty               = fscal*dy00;
 585             tz               = fscal*dz00;
 586
 587             /* Update vectorial force */
 588             fix0            += tx;
 589             fiy0            += ty;
 590             fiz0            += tz;
 591             f[j_coord_offset+DIM*0+XX] -= tx;
 592             f[j_coord_offset+DIM*0+YY] -= ty;
 593             f[j_coord_offset+DIM*0+ZZ] -= tz;
 594
 595             /**************************
 596              * CALCULATE INTERACTIONS *
 597              **************************/
 598
 599             r10              = rsq10*rinv10;
 600
 601             qq10             = iq1*jq0;
 602
 603             /* Calculate table index by multiplying r with table scale and truncate to integer */
 604             rt               = r10*vftabscale;
 605             vfitab           = rt;
 606             vfeps            = rt-vfitab;
 607             vfitab           = 3*4*vfitab;
 608
 609             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 610             Y                = vftab[vfitab];
 611             F                = vftab[vfitab+1];
 612             Geps             = vfeps*vftab[vfitab+2];
 613             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 614             Fp               = F+Geps+Heps2;
 615             FF               = Fp+Geps+2.0*Heps2;
 616             felec            = -qq10*FF*vftabscale*rinv10;
 617
 618             fscal            = felec;
 619
 620             /* Calculate temporary vectorial force */
 621             tx               = fscal*dx10;
 622             ty               = fscal*dy10;
 623             tz               = fscal*dz10;
 624
 625             /* Update vectorial force */
 626             fix1            += tx;
 627             fiy1            += ty;
 628             fiz1            += tz;
 629             f[j_coord_offset+DIM*0+XX] -= tx;
 630             f[j_coord_offset+DIM*0+YY] -= ty;
 631             f[j_coord_offset+DIM*0+ZZ] -= tz;
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             r20              = rsq20*rinv20;
 638
 639             qq20             = iq2*jq0;
 640
 641             /* Calculate table index by multiplying r with table scale and truncate to integer */
 642             rt               = r20*vftabscale;
 643             vfitab           = rt;
 644             vfeps            = rt-vfitab;
 645             vfitab           = 3*4*vfitab;
 646
 647             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 648             Y                = vftab[vfitab];
 649             F                = vftab[vfitab+1];
 650             Geps             = vfeps*vftab[vfitab+2];
 651             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 652             Fp               = F+Geps+Heps2;
 653             FF               = Fp+Geps+2.0*Heps2;
 654             felec            = -qq20*FF*vftabscale*rinv20;
 655
 656             fscal            = felec;
 657
 658             /* Calculate temporary vectorial force */
 659             tx               = fscal*dx20;
 660             ty               = fscal*dy20;
 661             tz               = fscal*dz20;
 662
 663             /* Update vectorial force */
 664             fix2            += tx;
 665             fiy2            += ty;
 666             fiz2            += tz;
 667             f[j_coord_offset+DIM*0+XX] -= tx;
 668             f[j_coord_offset+DIM*0+YY] -= ty;
 669             f[j_coord_offset+DIM*0+ZZ] -= tz;
 670
 671             /* Inner loop uses 137 flops */
 672         }
 673         /* End of innermost loop */
 674
 675         tx = ty = tz = 0;
 676         f[i_coord_offset+DIM*0+XX] += fix0;
 677         f[i_coord_offset+DIM*0+YY] += fiy0;
 678         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 679         tx                         += fix0;
 680         ty                         += fiy0;
 681         tz                         += fiz0;
 682         f[i_coord_offset+DIM*1+XX] += fix1;
 683         f[i_coord_offset+DIM*1+YY] += fiy1;
 684         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 685         tx                         += fix1;
 686         ty                         += fiy1;
 687         tz                         += fiz1;
 688         f[i_coord_offset+DIM*2+XX] += fix2;
 689         f[i_coord_offset+DIM*2+YY] += fiy2;
 690         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 691         tx                         += fix2;
 692         ty                         += fiy2;
 693         tz                         += fiz2;
 694         fshift[i_shift_offset+XX]  += tx;
 695         fshift[i_shift_offset+YY]  += ty;
 696         fshift[i_shift_offset+ZZ]  += tz;
 697
 698         /* Increment number of inner iterations */
 699         inneriter                  += j_index_end - j_index_start;
 700
 701         /* Outer loop uses 30 flops */
 702     }
 703
 704     /* Increment number of outer iterations */
 705     outeriter        += nri;
 706
 707     /* Update outer/inner flops */
 708
 709     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 710 }