src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87     int              vfitab;
  88     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  89     real             *vftab;
  90
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = fr->epsfac;
 103     charge           = mdatoms->chargeA;
 104     krf              = fr->ic->k_rf;
 105     krf2             = krf*2.0;
 106     crf              = fr->ic->c_rf;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     vftab            = kernel_data->table_vdw->data;
 112     vftabscale       = kernel_data->table_vdw->scale;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq0              = facel*charge[inr+0];
 117     iq1              = facel*charge[inr+1];
 118     iq2              = facel*charge[inr+2];
 119     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff          = fr->rcoulomb;
 123     rcutoff2         = rcutoff*rcutoff;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     /* Start outer loop over neighborlists */
 129     for(iidx=0; iidx<nri; iidx++)
 130     {
 131         /* Load shift vector for this list */
 132         i_shift_offset   = DIM*shiftidx[iidx];
 133         shX              = shiftvec[i_shift_offset+XX];
 134         shY              = shiftvec[i_shift_offset+YY];
 135         shZ              = shiftvec[i_shift_offset+ZZ];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 147         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 148         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 149         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 150         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 151         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 152         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 153         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 154         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 155
 156         fix0             = 0.0;
 157         fiy0             = 0.0;
 158         fiz0             = 0.0;
 159         fix1             = 0.0;
 160         fiy1             = 0.0;
 161         fiz1             = 0.0;
 162         fix2             = 0.0;
 163         fiy2             = 0.0;
 164         fiz2             = 0.0;
 165
 166         /* Reset potential sums */
 167         velecsum         = 0.0;
 168         vvdwsum          = 0.0;
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 172         {
 173             /* Get j neighbor index, and coordinate index */
 174             jnr              = jjnr[jidx];
 175             j_coord_offset   = DIM*jnr;
 176
 177             /* load j atom coordinates */
 178             jx0              = x[j_coord_offset+DIM*0+XX];
 179             jy0              = x[j_coord_offset+DIM*0+YY];
 180             jz0              = x[j_coord_offset+DIM*0+ZZ];
 181
 182             /* Calculate displacement vector */
 183             dx00             = ix0 - jx0;
 184             dy00             = iy0 - jy0;
 185             dz00             = iz0 - jz0;
 186             dx10             = ix1 - jx0;
 187             dy10             = iy1 - jy0;
 188             dz10             = iz1 - jz0;
 189             dx20             = ix2 - jx0;
 190             dy20             = iy2 - jy0;
 191             dz20             = iz2 - jz0;
 192
 193             /* Calculate squared distance and things based on it */
 194             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 195             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 196             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 197
 198             rinv00           = gmx_invsqrt(rsq00);
 199             rinv10           = gmx_invsqrt(rsq10);
 200             rinv20           = gmx_invsqrt(rsq20);
 201
 202             rinvsq00         = rinv00*rinv00;
 203             rinvsq10         = rinv10*rinv10;
 204             rinvsq20         = rinv20*rinv20;
 205
 206             /* Load parameters for j particles */
 207             jq0              = charge[jnr+0];
 208             vdwjidx0         = 2*vdwtype[jnr+0];
 209
 210             /**************************
 211              * CALCULATE INTERACTIONS *
 212              **************************/
 213
 214             if (rsq00<rcutoff2)
 215             {
 216
 217             r00              = rsq00*rinv00;
 218
 219             qq00             = iq0*jq0;
 220             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 221             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 222
 223             /* Calculate table index by multiplying r with table scale and truncate to integer */
 224             rt               = r00*vftabscale;
 225             vfitab           = rt;
 226             vfeps            = rt-vfitab;
 227             vfitab           = 2*4*vfitab;
 228
 229             /* REACTION-FIELD ELECTROSTATICS */
 230             velec            = qq00*(rinv00+krf*rsq00-crf);
 231             felec            = qq00*(rinv00*rinvsq00-krf2);
 232
 233             /* CUBIC SPLINE TABLE DISPERSION */
 234             vfitab          += 0;
 235             Y                = vftab[vfitab];
 236             F                = vftab[vfitab+1];
 237             Geps             = vfeps*vftab[vfitab+2];
 238             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 239             Fp               = F+Geps+Heps2;
 240             VV               = Y+vfeps*Fp;
 241             vvdw6            = c6_00*VV;
 242             FF               = Fp+Geps+2.0*Heps2;
 243             fvdw6            = c6_00*FF;
 244
 245             /* CUBIC SPLINE TABLE REPULSION */
 246             Y                = vftab[vfitab+4];
 247             F                = vftab[vfitab+5];
 248             Geps             = vfeps*vftab[vfitab+6];
 249             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 250             Fp               = F+Geps+Heps2;
 251             VV               = Y+vfeps*Fp;
 252             vvdw12           = c12_00*VV;
 253             FF               = Fp+Geps+2.0*Heps2;
 254             fvdw12           = c12_00*FF;
 255             vvdw             = vvdw12+vvdw6;
 256             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 257
 258             /* Update potential sums from outer loop */
 259             velecsum        += velec;
 260             vvdwsum         += vvdw;
 261
 262             fscal            = felec+fvdw;
 263
 264             /* Calculate temporary vectorial force */
 265             tx               = fscal*dx00;
 266             ty               = fscal*dy00;
 267             tz               = fscal*dz00;
 268
 269             /* Update vectorial force */
 270             fix0            += tx;
 271             fiy0            += ty;
 272             fiz0            += 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
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             if (rsq10<rcutoff2)
 284             {
 285
 286             qq10             = iq1*jq0;
 287
 288             /* REACTION-FIELD ELECTROSTATICS */
 289             velec            = qq10*(rinv10+krf*rsq10-crf);
 290             felec            = qq10*(rinv10*rinvsq10-krf2);
 291
 292             /* Update potential sums from outer loop */
 293             velecsum        += velec;
 294
 295             fscal            = felec;
 296
 297             /* Calculate temporary vectorial force */
 298             tx               = fscal*dx10;
 299             ty               = fscal*dy10;
 300             tz               = fscal*dz10;
 301
 302             /* Update vectorial force */
 303             fix1            += tx;
 304             fiy1            += ty;
 305             fiz1            += tz;
 306             f[j_coord_offset+DIM*0+XX] -= tx;
 307             f[j_coord_offset+DIM*0+YY] -= ty;
 308             f[j_coord_offset+DIM*0+ZZ] -= tz;
 309
 310             }
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             if (rsq20<rcutoff2)
 317             {
 318
 319             qq20             = iq2*jq0;
 320
 321             /* REACTION-FIELD ELECTROSTATICS */
 322             velec            = qq20*(rinv20+krf*rsq20-crf);
 323             felec            = qq20*(rinv20*rinvsq20-krf2);
 324
 325             /* Update potential sums from outer loop */
 326             velecsum        += velec;
 327
 328             fscal            = felec;
 329
 330             /* Calculate temporary vectorial force */
 331             tx               = fscal*dx20;
 332             ty               = fscal*dy20;
 333             tz               = fscal*dz20;
 334
 335             /* Update vectorial force */
 336             fix2            += tx;
 337             fiy2            += ty;
 338             fiz2            += tz;
 339             f[j_coord_offset+DIM*0+XX] -= tx;
 340             f[j_coord_offset+DIM*0+YY] -= ty;
 341             f[j_coord_offset+DIM*0+ZZ] -= tz;
 342
 343             }
 344
 345             /* Inner loop uses 130 flops */
 346         }
 347         /* End of innermost loop */
 348
 349         tx = ty = tz = 0;
 350         f[i_coord_offset+DIM*0+XX] += fix0;
 351         f[i_coord_offset+DIM*0+YY] += fiy0;
 352         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 353         tx                         += fix0;
 354         ty                         += fiy0;
 355         tz                         += fiz0;
 356         f[i_coord_offset+DIM*1+XX] += fix1;
 357         f[i_coord_offset+DIM*1+YY] += fiy1;
 358         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 359         tx                         += fix1;
 360         ty                         += fiy1;
 361         tz                         += fiz1;
 362         f[i_coord_offset+DIM*2+XX] += fix2;
 363         f[i_coord_offset+DIM*2+YY] += fiy2;
 364         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 365         tx                         += fix2;
 366         ty                         += fiy2;
 367         tz                         += fiz2;
 368         fshift[i_shift_offset+XX]  += tx;
 369         fshift[i_shift_offset+YY]  += ty;
 370         fshift[i_shift_offset+ZZ]  += tz;
 371
 372         ggid                        = gid[iidx];
 373         /* Update potential energies */
 374         kernel_data->energygrp_elec[ggid] += velecsum;
 375         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 376
 377         /* Increment number of inner iterations */
 378         inneriter                  += j_index_end - j_index_start;
 379
 380         /* Outer loop uses 32 flops */
 381     }
 382
 383     /* Increment number of outer iterations */
 384     outeriter        += nri;
 385
 386     /* Update outer/inner flops */
 387
 388     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*130);
 389 }
 390 /*
 391  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
 392  * Electrostatics interaction: ReactionField
 393  * VdW interaction:            CubicSplineTable
 394  * Geometry:                   Water3-Particle
 395  * Calculate force/pot:        Force
 396  */
 397 void
 398 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
 399                     (t_nblist                    * gmx_restrict       nlist,
 400                      rvec                        * gmx_restrict          xx,
 401                      rvec                        * gmx_restrict          ff,
 402                      t_forcerec                  * gmx_restrict          fr,
 403                      t_mdatoms                   * gmx_restrict     mdatoms,
 404                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 405                      t_nrnb                      * gmx_restrict        nrnb)
 406 {
 407     int              i_shift_offset,i_coord_offset,j_coord_offset;
 408     int              j_index_start,j_index_end;
 409     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 410     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 411     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 412     real             *shiftvec,*fshift,*x,*f;
 413     int              vdwioffset0;
 414     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 415     int              vdwioffset1;
 416     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 417     int              vdwioffset2;
 418     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 419     int              vdwjidx0;
 420     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 421     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 422     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 423     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 424     real             velec,felec,velecsum,facel,crf,krf,krf2;
 425     real             *charge;
 426     int              nvdwtype;
 427     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 428     int              *vdwtype;
 429     real             *vdwparam;
 430     int              vfitab;
 431     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 432     real             *vftab;
 433
 434     x                = xx[0];
 435     f                = ff[0];
 436
 437     nri              = nlist->nri;
 438     iinr             = nlist->iinr;
 439     jindex           = nlist->jindex;
 440     jjnr             = nlist->jjnr;
 441     shiftidx         = nlist->shift;
 442     gid              = nlist->gid;
 443     shiftvec         = fr->shift_vec[0];
 444     fshift           = fr->fshift[0];
 445     facel            = fr->epsfac;
 446     charge           = mdatoms->chargeA;
 447     krf              = fr->ic->k_rf;
 448     krf2             = krf*2.0;
 449     crf              = fr->ic->c_rf;
 450     nvdwtype         = fr->ntype;
 451     vdwparam         = fr->nbfp;
 452     vdwtype          = mdatoms->typeA;
 453
 454     vftab            = kernel_data->table_vdw->data;
 455     vftabscale       = kernel_data->table_vdw->scale;
 456
 457     /* Setup water-specific parameters */
 458     inr              = nlist->iinr[0];
 459     iq0              = facel*charge[inr+0];
 460     iq1              = facel*charge[inr+1];
 461     iq2              = facel*charge[inr+2];
 462     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 463
 464     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 465     rcutoff          = fr->rcoulomb;
 466     rcutoff2         = rcutoff*rcutoff;
 467
 468     outeriter        = 0;
 469     inneriter        = 0;
 470
 471     /* Start outer loop over neighborlists */
 472     for(iidx=0; iidx<nri; iidx++)
 473     {
 474         /* Load shift vector for this list */
 475         i_shift_offset   = DIM*shiftidx[iidx];
 476         shX              = shiftvec[i_shift_offset+XX];
 477         shY              = shiftvec[i_shift_offset+YY];
 478         shZ              = shiftvec[i_shift_offset+ZZ];
 479
 480         /* Load limits for loop over neighbors */
 481         j_index_start    = jindex[iidx];
 482         j_index_end      = jindex[iidx+1];
 483
 484         /* Get outer coordinate index */
 485         inr              = iinr[iidx];
 486         i_coord_offset   = DIM*inr;
 487
 488         /* Load i particle coords and add shift vector */
 489         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 490         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 491         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 492         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 493         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 494         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 495         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 496         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 497         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 498
 499         fix0             = 0.0;
 500         fiy0             = 0.0;
 501         fiz0             = 0.0;
 502         fix1             = 0.0;
 503         fiy1             = 0.0;
 504         fiz1             = 0.0;
 505         fix2             = 0.0;
 506         fiy2             = 0.0;
 507         fiz2             = 0.0;
 508
 509         /* Start inner kernel loop */
 510         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 511         {
 512             /* Get j neighbor index, and coordinate index */
 513             jnr              = jjnr[jidx];
 514             j_coord_offset   = DIM*jnr;
 515
 516             /* load j atom coordinates */
 517             jx0              = x[j_coord_offset+DIM*0+XX];
 518             jy0              = x[j_coord_offset+DIM*0+YY];
 519             jz0              = x[j_coord_offset+DIM*0+ZZ];
 520
 521             /* Calculate displacement vector */
 522             dx00             = ix0 - jx0;
 523             dy00             = iy0 - jy0;
 524             dz00             = iz0 - jz0;
 525             dx10             = ix1 - jx0;
 526             dy10             = iy1 - jy0;
 527             dz10             = iz1 - jz0;
 528             dx20             = ix2 - jx0;
 529             dy20             = iy2 - jy0;
 530             dz20             = iz2 - jz0;
 531
 532             /* Calculate squared distance and things based on it */
 533             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 534             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 535             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 536
 537             rinv00           = gmx_invsqrt(rsq00);
 538             rinv10           = gmx_invsqrt(rsq10);
 539             rinv20           = gmx_invsqrt(rsq20);
 540
 541             rinvsq00         = rinv00*rinv00;
 542             rinvsq10         = rinv10*rinv10;
 543             rinvsq20         = rinv20*rinv20;
 544
 545             /* Load parameters for j particles */
 546             jq0              = charge[jnr+0];
 547             vdwjidx0         = 2*vdwtype[jnr+0];
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             if (rsq00<rcutoff2)
 554             {
 555
 556             r00              = rsq00*rinv00;
 557
 558             qq00             = iq0*jq0;
 559             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 560             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 561
 562             /* Calculate table index by multiplying r with table scale and truncate to integer */
 563             rt               = r00*vftabscale;
 564             vfitab           = rt;
 565             vfeps            = rt-vfitab;
 566             vfitab           = 2*4*vfitab;
 567
 568             /* REACTION-FIELD ELECTROSTATICS */
 569             felec            = qq00*(rinv00*rinvsq00-krf2);
 570
 571             /* CUBIC SPLINE TABLE DISPERSION */
 572             vfitab          += 0;
 573             F                = vftab[vfitab+1];
 574             Geps             = vfeps*vftab[vfitab+2];
 575             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 576             Fp               = F+Geps+Heps2;
 577             FF               = Fp+Geps+2.0*Heps2;
 578             fvdw6            = c6_00*FF;
 579
 580             /* CUBIC SPLINE TABLE REPULSION */
 581             F                = vftab[vfitab+5];
 582             Geps             = vfeps*vftab[vfitab+6];
 583             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 584             Fp               = F+Geps+Heps2;
 585             FF               = Fp+Geps+2.0*Heps2;
 586             fvdw12           = c12_00*FF;
 587             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 588
 589             fscal            = felec+fvdw;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = fscal*dx00;
 593             ty               = fscal*dy00;
 594             tz               = fscal*dz00;
 595
 596             /* Update vectorial force */
 597             fix0            += tx;
 598             fiy0            += ty;
 599             fiz0            += tz;
 600             f[j_coord_offset+DIM*0+XX] -= tx;
 601             f[j_coord_offset+DIM*0+YY] -= ty;
 602             f[j_coord_offset+DIM*0+ZZ] -= tz;
 603
 604             }
 605
 606             /**************************
 607              * CALCULATE INTERACTIONS *
 608              **************************/
 609
 610             if (rsq10<rcutoff2)
 611             {
 612
 613             qq10             = iq1*jq0;
 614
 615             /* REACTION-FIELD ELECTROSTATICS */
 616             felec            = qq10*(rinv10*rinvsq10-krf2);
 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
 635             /**************************
 636              * CALCULATE INTERACTIONS *
 637              **************************/
 638
 639             if (rsq20<rcutoff2)
 640             {
 641
 642             qq20             = iq2*jq0;
 643
 644             /* REACTION-FIELD ELECTROSTATICS */
 645             felec            = qq20*(rinv20*rinvsq20-krf2);
 646
 647             fscal            = felec;
 648
 649             /* Calculate temporary vectorial force */
 650             tx               = fscal*dx20;
 651             ty               = fscal*dy20;
 652             tz               = fscal*dz20;
 653
 654             /* Update vectorial force */
 655             fix2            += tx;
 656             fiy2            += ty;
 657             fiz2            += tz;
 658             f[j_coord_offset+DIM*0+XX] -= tx;
 659             f[j_coord_offset+DIM*0+YY] -= ty;
 660             f[j_coord_offset+DIM*0+ZZ] -= tz;
 661
 662             }
 663
 664             /* Inner loop uses 107 flops */
 665         }
 666         /* End of innermost loop */
 667
 668         tx = ty = tz = 0;
 669         f[i_coord_offset+DIM*0+XX] += fix0;
 670         f[i_coord_offset+DIM*0+YY] += fiy0;
 671         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 672         tx                         += fix0;
 673         ty                         += fiy0;
 674         tz                         += fiz0;
 675         f[i_coord_offset+DIM*1+XX] += fix1;
 676         f[i_coord_offset+DIM*1+YY] += fiy1;
 677         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 678         tx                         += fix1;
 679         ty                         += fiy1;
 680         tz                         += fiz1;
 681         f[i_coord_offset+DIM*2+XX] += fix2;
 682         f[i_coord_offset+DIM*2+YY] += fiy2;
 683         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 684         tx                         += fix2;
 685         ty                         += fiy2;
 686         tz                         += fiz2;
 687         fshift[i_shift_offset+XX]  += tx;
 688         fshift[i_shift_offset+YY]  += ty;
 689         fshift[i_shift_offset+ZZ]  += tz;
 690
 691         /* Increment number of inner iterations */
 692         inneriter                  += j_index_end - j_index_start;
 693
 694         /* Outer loop uses 30 flops */
 695     }
 696
 697     /* Increment number of outer iterations */
 698     outeriter        += nri;
 699
 700     /* Update outer/inner flops */
 701
 702     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 703 }