src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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  *
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  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_VdwNone_GeomW3P1_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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              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             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              vfitab;
  86     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  87     real             *vftab;
  88
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = fr->epsfac;
 101     charge           = mdatoms->chargeA;
 102
 103     vftab            = kernel_data->table_elec->data;
 104     vftabscale       = kernel_data->table_elec->scale;
 105
 106     /* Setup water-specific parameters */
 107     inr              = nlist->iinr[0];
 108     iq0              = facel*charge[inr+0];
 109     iq1              = facel*charge[inr+1];
 110     iq2              = facel*charge[inr+2];
 111
 112     outeriter        = 0;
 113     inneriter        = 0;
 114
 115     /* Start outer loop over neighborlists */
 116     for(iidx=0; iidx<nri; iidx++)
 117     {
 118         /* Load shift vector for this list */
 119         i_shift_offset   = DIM*shiftidx[iidx];
 120         shX              = shiftvec[i_shift_offset+XX];
 121         shY              = shiftvec[i_shift_offset+YY];
 122         shZ              = shiftvec[i_shift_offset+ZZ];
 123
 124         /* Load limits for loop over neighbors */
 125         j_index_start    = jindex[iidx];
 126         j_index_end      = jindex[iidx+1];
 127
 128         /* Get outer coordinate index */
 129         inr              = iinr[iidx];
 130         i_coord_offset   = DIM*inr;
 131
 132         /* Load i particle coords and add shift vector */
 133         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 134         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 135         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 136         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 137         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 138         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 139         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 140         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 141         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 142
 143         fix0             = 0.0;
 144         fiy0             = 0.0;
 145         fiz0             = 0.0;
 146         fix1             = 0.0;
 147         fiy1             = 0.0;
 148         fiz1             = 0.0;
 149         fix2             = 0.0;
 150         fiy2             = 0.0;
 151         fiz2             = 0.0;
 152
 153         /* Reset potential sums */
 154         velecsum         = 0.0;
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 158         {
 159             /* Get j neighbor index, and coordinate index */
 160             jnr              = jjnr[jidx];
 161             j_coord_offset   = DIM*jnr;
 162
 163             /* load j atom coordinates */
 164             jx0              = x[j_coord_offset+DIM*0+XX];
 165             jy0              = x[j_coord_offset+DIM*0+YY];
 166             jz0              = x[j_coord_offset+DIM*0+ZZ];
 167
 168             /* Calculate displacement vector */
 169             dx00             = ix0 - jx0;
 170             dy00             = iy0 - jy0;
 171             dz00             = iz0 - jz0;
 172             dx10             = ix1 - jx0;
 173             dy10             = iy1 - jy0;
 174             dz10             = iz1 - jz0;
 175             dx20             = ix2 - jx0;
 176             dy20             = iy2 - jy0;
 177             dz20             = iz2 - jz0;
 178
 179             /* Calculate squared distance and things based on it */
 180             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 181             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 182             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 183
 184             rinv00           = gmx_invsqrt(rsq00);
 185             rinv10           = gmx_invsqrt(rsq10);
 186             rinv20           = gmx_invsqrt(rsq20);
 187
 188             /* Load parameters for j particles */
 189             jq0              = charge[jnr+0];
 190
 191             /**************************
 192              * CALCULATE INTERACTIONS *
 193              **************************/
 194
 195             r00              = rsq00*rinv00;
 196
 197             qq00             = iq0*jq0;
 198
 199             /* Calculate table index by multiplying r with table scale and truncate to integer */
 200             rt               = r00*vftabscale;
 201             vfitab           = rt;
 202             vfeps            = rt-vfitab;
 203             vfitab           = 1*4*vfitab;
 204
 205             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 206             Y                = vftab[vfitab];
 207             F                = vftab[vfitab+1];
 208             Geps             = vfeps*vftab[vfitab+2];
 209             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 210             Fp               = F+Geps+Heps2;
 211             VV               = Y+vfeps*Fp;
 212             velec            = qq00*VV;
 213             FF               = Fp+Geps+2.0*Heps2;
 214             felec            = -qq00*FF*vftabscale*rinv00;
 215
 216             /* Update potential sums from outer loop */
 217             velecsum        += velec;
 218
 219             fscal            = felec;
 220
 221             /* Calculate temporary vectorial force */
 222             tx               = fscal*dx00;
 223             ty               = fscal*dy00;
 224             tz               = fscal*dz00;
 225
 226             /* Update vectorial force */
 227             fix0            += tx;
 228             fiy0            += ty;
 229             fiz0            += tz;
 230             f[j_coord_offset+DIM*0+XX] -= tx;
 231             f[j_coord_offset+DIM*0+YY] -= ty;
 232             f[j_coord_offset+DIM*0+ZZ] -= tz;
 233
 234             /**************************
 235              * CALCULATE INTERACTIONS *
 236              **************************/
 237
 238             r10              = rsq10*rinv10;
 239
 240             qq10             = iq1*jq0;
 241
 242             /* Calculate table index by multiplying r with table scale and truncate to integer */
 243             rt               = r10*vftabscale;
 244             vfitab           = rt;
 245             vfeps            = rt-vfitab;
 246             vfitab           = 1*4*vfitab;
 247
 248             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 249             Y                = vftab[vfitab];
 250             F                = vftab[vfitab+1];
 251             Geps             = vfeps*vftab[vfitab+2];
 252             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 253             Fp               = F+Geps+Heps2;
 254             VV               = Y+vfeps*Fp;
 255             velec            = qq10*VV;
 256             FF               = Fp+Geps+2.0*Heps2;
 257             felec            = -qq10*FF*vftabscale*rinv10;
 258
 259             /* Update potential sums from outer loop */
 260             velecsum        += velec;
 261
 262             fscal            = felec;
 263
 264             /* Calculate temporary vectorial force */
 265             tx               = fscal*dx10;
 266             ty               = fscal*dy10;
 267             tz               = fscal*dz10;
 268
 269             /* Update vectorial force */
 270             fix1            += tx;
 271             fiy1            += ty;
 272             fiz1            += tz;
 273             f[j_coord_offset+DIM*0+XX] -= tx;
 274             f[j_coord_offset+DIM*0+YY] -= ty;
 275             f[j_coord_offset+DIM*0+ZZ] -= tz;
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             r20              = rsq20*rinv20;
 282
 283             qq20             = iq2*jq0;
 284
 285             /* Calculate table index by multiplying r with table scale and truncate to integer */
 286             rt               = r20*vftabscale;
 287             vfitab           = rt;
 288             vfeps            = rt-vfitab;
 289             vfitab           = 1*4*vfitab;
 290
 291             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 292             Y                = vftab[vfitab];
 293             F                = vftab[vfitab+1];
 294             Geps             = vfeps*vftab[vfitab+2];
 295             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 296             Fp               = F+Geps+Heps2;
 297             VV               = Y+vfeps*Fp;
 298             velec            = qq20*VV;
 299             FF               = Fp+Geps+2.0*Heps2;
 300             felec            = -qq20*FF*vftabscale*rinv20;
 301
 302             /* Update potential sums from outer loop */
 303             velecsum        += velec;
 304
 305             fscal            = felec;
 306
 307             /* Calculate temporary vectorial force */
 308             tx               = fscal*dx20;
 309             ty               = fscal*dy20;
 310             tz               = fscal*dz20;
 311
 312             /* Update vectorial force */
 313             fix2            += tx;
 314             fiy2            += ty;
 315             fiz2            += 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             /* Inner loop uses 126 flops */
 321         }
 322         /* End of innermost loop */
 323
 324         tx = ty = tz = 0;
 325         f[i_coord_offset+DIM*0+XX] += fix0;
 326         f[i_coord_offset+DIM*0+YY] += fiy0;
 327         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 328         tx                         += fix0;
 329         ty                         += fiy0;
 330         tz                         += fiz0;
 331         f[i_coord_offset+DIM*1+XX] += fix1;
 332         f[i_coord_offset+DIM*1+YY] += fiy1;
 333         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 334         tx                         += fix1;
 335         ty                         += fiy1;
 336         tz                         += fiz1;
 337         f[i_coord_offset+DIM*2+XX] += fix2;
 338         f[i_coord_offset+DIM*2+YY] += fiy2;
 339         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 340         tx                         += fix2;
 341         ty                         += fiy2;
 342         tz                         += fiz2;
 343         fshift[i_shift_offset+XX]  += tx;
 344         fshift[i_shift_offset+YY]  += ty;
 345         fshift[i_shift_offset+ZZ]  += tz;
 346
 347         ggid                        = gid[iidx];
 348         /* Update potential energies */
 349         kernel_data->energygrp_elec[ggid] += velecsum;
 350
 351         /* Increment number of inner iterations */
 352         inneriter                  += j_index_end - j_index_start;
 353
 354         /* Outer loop uses 31 flops */
 355     }
 356
 357     /* Increment number of outer iterations */
 358     outeriter        += nri;
 359
 360     /* Update outer/inner flops */
 361
 362     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*126);
 363 }
 364 /*
 365  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_c
 366  * Electrostatics interaction: CubicSplineTable
 367  * VdW interaction:            None
 368  * Geometry:                   Water3-Particle
 369  * Calculate force/pot:        Force
 370  */
 371 void
 372 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_c
 373                     (t_nblist                    * gmx_restrict       nlist,
 374                      rvec                        * gmx_restrict          xx,
 375                      rvec                        * gmx_restrict          ff,
 376                      t_forcerec                  * gmx_restrict          fr,
 377                      t_mdatoms                   * gmx_restrict     mdatoms,
 378                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 379                      t_nrnb                      * gmx_restrict        nrnb)
 380 {
 381     int              i_shift_offset,i_coord_offset,j_coord_offset;
 382     int              j_index_start,j_index_end;
 383     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 384     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 385     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 386     real             *shiftvec,*fshift,*x,*f;
 387     int              vdwioffset0;
 388     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 389     int              vdwioffset1;
 390     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 391     int              vdwioffset2;
 392     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 393     int              vdwjidx0;
 394     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 395     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 396     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 397     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 398     real             velec,felec,velecsum,facel,crf,krf,krf2;
 399     real             *charge;
 400     int              vfitab;
 401     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 402     real             *vftab;
 403
 404     x                = xx[0];
 405     f                = ff[0];
 406
 407     nri              = nlist->nri;
 408     iinr             = nlist->iinr;
 409     jindex           = nlist->jindex;
 410     jjnr             = nlist->jjnr;
 411     shiftidx         = nlist->shift;
 412     gid              = nlist->gid;
 413     shiftvec         = fr->shift_vec[0];
 414     fshift           = fr->fshift[0];
 415     facel            = fr->epsfac;
 416     charge           = mdatoms->chargeA;
 417
 418     vftab            = kernel_data->table_elec->data;
 419     vftabscale       = kernel_data->table_elec->scale;
 420
 421     /* Setup water-specific parameters */
 422     inr              = nlist->iinr[0];
 423     iq0              = facel*charge[inr+0];
 424     iq1              = facel*charge[inr+1];
 425     iq2              = facel*charge[inr+2];
 426
 427     outeriter        = 0;
 428     inneriter        = 0;
 429
 430     /* Start outer loop over neighborlists */
 431     for(iidx=0; iidx<nri; iidx++)
 432     {
 433         /* Load shift vector for this list */
 434         i_shift_offset   = DIM*shiftidx[iidx];
 435         shX              = shiftvec[i_shift_offset+XX];
 436         shY              = shiftvec[i_shift_offset+YY];
 437         shZ              = shiftvec[i_shift_offset+ZZ];
 438
 439         /* Load limits for loop over neighbors */
 440         j_index_start    = jindex[iidx];
 441         j_index_end      = jindex[iidx+1];
 442
 443         /* Get outer coordinate index */
 444         inr              = iinr[iidx];
 445         i_coord_offset   = DIM*inr;
 446
 447         /* Load i particle coords and add shift vector */
 448         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 449         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 450         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 451         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 452         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 453         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 454         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 455         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 456         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 457
 458         fix0             = 0.0;
 459         fiy0             = 0.0;
 460         fiz0             = 0.0;
 461         fix1             = 0.0;
 462         fiy1             = 0.0;
 463         fiz1             = 0.0;
 464         fix2             = 0.0;
 465         fiy2             = 0.0;
 466         fiz2             = 0.0;
 467
 468         /* Start inner kernel loop */
 469         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 470         {
 471             /* Get j neighbor index, and coordinate index */
 472             jnr              = jjnr[jidx];
 473             j_coord_offset   = DIM*jnr;
 474
 475             /* load j atom coordinates */
 476             jx0              = x[j_coord_offset+DIM*0+XX];
 477             jy0              = x[j_coord_offset+DIM*0+YY];
 478             jz0              = x[j_coord_offset+DIM*0+ZZ];
 479
 480             /* Calculate displacement vector */
 481             dx00             = ix0 - jx0;
 482             dy00             = iy0 - jy0;
 483             dz00             = iz0 - jz0;
 484             dx10             = ix1 - jx0;
 485             dy10             = iy1 - jy0;
 486             dz10             = iz1 - jz0;
 487             dx20             = ix2 - jx0;
 488             dy20             = iy2 - jy0;
 489             dz20             = iz2 - jz0;
 490
 491             /* Calculate squared distance and things based on it */
 492             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 493             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 494             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 495
 496             rinv00           = gmx_invsqrt(rsq00);
 497             rinv10           = gmx_invsqrt(rsq10);
 498             rinv20           = gmx_invsqrt(rsq20);
 499
 500             /* Load parameters for j particles */
 501             jq0              = charge[jnr+0];
 502
 503             /**************************
 504              * CALCULATE INTERACTIONS *
 505              **************************/
 506
 507             r00              = rsq00*rinv00;
 508
 509             qq00             = iq0*jq0;
 510
 511             /* Calculate table index by multiplying r with table scale and truncate to integer */
 512             rt               = r00*vftabscale;
 513             vfitab           = rt;
 514             vfeps            = rt-vfitab;
 515             vfitab           = 1*4*vfitab;
 516
 517             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 518             F                = vftab[vfitab+1];
 519             Geps             = vfeps*vftab[vfitab+2];
 520             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 521             Fp               = F+Geps+Heps2;
 522             FF               = Fp+Geps+2.0*Heps2;
 523             felec            = -qq00*FF*vftabscale*rinv00;
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = fscal*dx00;
 529             ty               = fscal*dy00;
 530             tz               = fscal*dz00;
 531
 532             /* Update vectorial force */
 533             fix0            += tx;
 534             fiy0            += ty;
 535             fiz0            += tz;
 536             f[j_coord_offset+DIM*0+XX] -= tx;
 537             f[j_coord_offset+DIM*0+YY] -= ty;
 538             f[j_coord_offset+DIM*0+ZZ] -= tz;
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             r10              = rsq10*rinv10;
 545
 546             qq10             = iq1*jq0;
 547
 548             /* Calculate table index by multiplying r with table scale and truncate to integer */
 549             rt               = r10*vftabscale;
 550             vfitab           = rt;
 551             vfeps            = rt-vfitab;
 552             vfitab           = 1*4*vfitab;
 553
 554             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 555             F                = vftab[vfitab+1];
 556             Geps             = vfeps*vftab[vfitab+2];
 557             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 558             Fp               = F+Geps+Heps2;
 559             FF               = Fp+Geps+2.0*Heps2;
 560             felec            = -qq10*FF*vftabscale*rinv10;
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = fscal*dx10;
 566             ty               = fscal*dy10;
 567             tz               = fscal*dz10;
 568
 569             /* Update vectorial force */
 570             fix1            += tx;
 571             fiy1            += ty;
 572             fiz1            += tz;
 573             f[j_coord_offset+DIM*0+XX] -= tx;
 574             f[j_coord_offset+DIM*0+YY] -= ty;
 575             f[j_coord_offset+DIM*0+ZZ] -= tz;
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             r20              = rsq20*rinv20;
 582
 583             qq20             = iq2*jq0;
 584
 585             /* Calculate table index by multiplying r with table scale and truncate to integer */
 586             rt               = r20*vftabscale;
 587             vfitab           = rt;
 588             vfeps            = rt-vfitab;
 589             vfitab           = 1*4*vfitab;
 590
 591             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 592             F                = vftab[vfitab+1];
 593             Geps             = vfeps*vftab[vfitab+2];
 594             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 595             Fp               = F+Geps+Heps2;
 596             FF               = Fp+Geps+2.0*Heps2;
 597             felec            = -qq20*FF*vftabscale*rinv20;
 598
 599             fscal            = felec;
 600
 601             /* Calculate temporary vectorial force */
 602             tx               = fscal*dx20;
 603             ty               = fscal*dy20;
 604             tz               = fscal*dz20;
 605
 606             /* Update vectorial force */
 607             fix2            += tx;
 608             fiy2            += ty;
 609             fiz2            += tz;
 610             f[j_coord_offset+DIM*0+XX] -= tx;
 611             f[j_coord_offset+DIM*0+YY] -= ty;
 612             f[j_coord_offset+DIM*0+ZZ] -= tz;
 613
 614             /* Inner loop uses 114 flops */
 615         }
 616         /* End of innermost loop */
 617
 618         tx = ty = tz = 0;
 619         f[i_coord_offset+DIM*0+XX] += fix0;
 620         f[i_coord_offset+DIM*0+YY] += fiy0;
 621         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 622         tx                         += fix0;
 623         ty                         += fiy0;
 624         tz                         += fiz0;
 625         f[i_coord_offset+DIM*1+XX] += fix1;
 626         f[i_coord_offset+DIM*1+YY] += fiy1;
 627         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 628         tx                         += fix1;
 629         ty                         += fiy1;
 630         tz                         += fiz1;
 631         f[i_coord_offset+DIM*2+XX] += fix2;
 632         f[i_coord_offset+DIM*2+YY] += fiy2;
 633         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 634         tx                         += fix2;
 635         ty                         += fiy2;
 636         tz                         += fiz2;
 637         fshift[i_shift_offset+XX]  += tx;
 638         fshift[i_shift_offset+YY]  += ty;
 639         fshift[i_shift_offset+ZZ]  += tz;
 640
 641         /* Increment number of inner iterations */
 642         inneriter                  += j_index_end - j_index_start;
 643
 644         /* Outer loop uses 30 flops */
 645     }
 646
 647     /* Increment number of outer iterations */
 648     outeriter        += nri;
 649
 650     /* Update outer/inner flops */
 651
 652     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*114);
 653 }