src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_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_ElecCoul_VdwCSTab_GeomW4P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_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              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  67     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  68     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  69     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  70     real             velec,felec,velecsum,facel,crf,krf,krf2;
  71     real             *charge;
  72     int              nvdwtype;
  73     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  74     int              *vdwtype;
  75     real             *vdwparam;
  76     int              vfitab;
  77     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  78     real             *vftab;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     facel            = fr->epsfac;
  92     charge           = mdatoms->chargeA;
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     vftab            = kernel_data->table_vdw->data;
  98     vftabscale       = kernel_data->table_vdw->scale;
  99
 100     /* Setup water-specific parameters */
 101     inr              = nlist->iinr[0];
 102     iq1              = facel*charge[inr+1];
 103     iq2              = facel*charge[inr+2];
 104     iq3              = facel*charge[inr+3];
 105     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 106
 107     outeriter        = 0;
 108     inneriter        = 0;
 109
 110     /* Start outer loop over neighborlists */
 111     for(iidx=0; iidx<nri; iidx++)
 112     {
 113         /* Load shift vector for this list */
 114         i_shift_offset   = DIM*shiftidx[iidx];
 115         shX              = shiftvec[i_shift_offset+XX];
 116         shY              = shiftvec[i_shift_offset+YY];
 117         shZ              = shiftvec[i_shift_offset+ZZ];
 118
 119         /* Load limits for loop over neighbors */
 120         j_index_start    = jindex[iidx];
 121         j_index_end      = jindex[iidx+1];
 122
 123         /* Get outer coordinate index */
 124         inr              = iinr[iidx];
 125         i_coord_offset   = DIM*inr;
 126
 127         /* Load i particle coords and add shift vector */
 128         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 129         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 130         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 131         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 132         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 133         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 134         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 135         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 136         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 137         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 138         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 139         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 140
 141         fix0             = 0.0;
 142         fiy0             = 0.0;
 143         fiz0             = 0.0;
 144         fix1             = 0.0;
 145         fiy1             = 0.0;
 146         fiz1             = 0.0;
 147         fix2             = 0.0;
 148         fiy2             = 0.0;
 149         fiz2             = 0.0;
 150         fix3             = 0.0;
 151         fiy3             = 0.0;
 152         fiz3             = 0.0;
 153
 154         /* Reset potential sums */
 155         velecsum         = 0.0;
 156         vvdwsum          = 0.0;
 157
 158         /* Start inner kernel loop */
 159         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 160         {
 161             /* Get j neighbor index, and coordinate index */
 162             jnr              = jjnr[jidx];
 163             j_coord_offset   = DIM*jnr;
 164
 165             /* load j atom coordinates */
 166             jx0              = x[j_coord_offset+DIM*0+XX];
 167             jy0              = x[j_coord_offset+DIM*0+YY];
 168             jz0              = x[j_coord_offset+DIM*0+ZZ];
 169
 170             /* Calculate displacement vector */
 171             dx00             = ix0 - jx0;
 172             dy00             = iy0 - jy0;
 173             dz00             = iz0 - jz0;
 174             dx10             = ix1 - jx0;
 175             dy10             = iy1 - jy0;
 176             dz10             = iz1 - jz0;
 177             dx20             = ix2 - jx0;
 178             dy20             = iy2 - jy0;
 179             dz20             = iz2 - jz0;
 180             dx30             = ix3 - jx0;
 181             dy30             = iy3 - jy0;
 182             dz30             = iz3 - jz0;
 183
 184             /* Calculate squared distance and things based on it */
 185             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 186             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 187             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 188             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 189
 190             rinv00           = gmx_invsqrt(rsq00);
 191             rinv10           = gmx_invsqrt(rsq10);
 192             rinv20           = gmx_invsqrt(rsq20);
 193             rinv30           = gmx_invsqrt(rsq30);
 194
 195             rinvsq10         = rinv10*rinv10;
 196             rinvsq20         = rinv20*rinv20;
 197             rinvsq30         = rinv30*rinv30;
 198
 199             /* Load parameters for j particles */
 200             jq0              = charge[jnr+0];
 201             vdwjidx0         = 2*vdwtype[jnr+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             r00              = rsq00*rinv00;
 208
 209             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 210             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 211
 212             /* Calculate table index by multiplying r with table scale and truncate to integer */
 213             rt               = r00*vftabscale;
 214             vfitab           = rt;
 215             vfeps            = rt-vfitab;
 216             vfitab           = 2*4*vfitab;
 217
 218             /* CUBIC SPLINE TABLE DISPERSION */
 219             vfitab          += 0;
 220             Y                = vftab[vfitab];
 221             F                = vftab[vfitab+1];
 222             Geps             = vfeps*vftab[vfitab+2];
 223             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 224             Fp               = F+Geps+Heps2;
 225             VV               = Y+vfeps*Fp;
 226             vvdw6            = c6_00*VV;
 227             FF               = Fp+Geps+2.0*Heps2;
 228             fvdw6            = c6_00*FF;
 229
 230             /* CUBIC SPLINE TABLE REPULSION */
 231             Y                = vftab[vfitab+4];
 232             F                = vftab[vfitab+5];
 233             Geps             = vfeps*vftab[vfitab+6];
 234             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 235             Fp               = F+Geps+Heps2;
 236             VV               = Y+vfeps*Fp;
 237             vvdw12           = c12_00*VV;
 238             FF               = Fp+Geps+2.0*Heps2;
 239             fvdw12           = c12_00*FF;
 240             vvdw             = vvdw12+vvdw6;
 241             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 242
 243             /* Update potential sums from outer loop */
 244             vvdwsum         += vvdw;
 245
 246             fscal            = fvdw;
 247
 248             /* Calculate temporary vectorial force */
 249             tx               = fscal*dx00;
 250             ty               = fscal*dy00;
 251             tz               = fscal*dz00;
 252
 253             /* Update vectorial force */
 254             fix0            += tx;
 255             fiy0            += ty;
 256             fiz0            += tz;
 257             f[j_coord_offset+DIM*0+XX] -= tx;
 258             f[j_coord_offset+DIM*0+YY] -= ty;
 259             f[j_coord_offset+DIM*0+ZZ] -= tz;
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             qq10             = iq1*jq0;
 266
 267             /* COULOMB ELECTROSTATICS */
 268             velec            = qq10*rinv10;
 269             felec            = velec*rinvsq10;
 270
 271             /* Update potential sums from outer loop */
 272             velecsum        += velec;
 273
 274             fscal            = felec;
 275
 276             /* Calculate temporary vectorial force */
 277             tx               = fscal*dx10;
 278             ty               = fscal*dy10;
 279             tz               = fscal*dz10;
 280
 281             /* Update vectorial force */
 282             fix1            += tx;
 283             fiy1            += ty;
 284             fiz1            += tz;
 285             f[j_coord_offset+DIM*0+XX] -= tx;
 286             f[j_coord_offset+DIM*0+YY] -= ty;
 287             f[j_coord_offset+DIM*0+ZZ] -= tz;
 288
 289             /**************************
 290              * CALCULATE INTERACTIONS *
 291              **************************/
 292
 293             qq20             = iq2*jq0;
 294
 295             /* COULOMB ELECTROSTATICS */
 296             velec            = qq20*rinv20;
 297             felec            = velec*rinvsq20;
 298
 299             /* Update potential sums from outer loop */
 300             velecsum        += velec;
 301
 302             fscal            = felec;
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = fscal*dx20;
 306             ty               = fscal*dy20;
 307             tz               = fscal*dz20;
 308
 309             /* Update vectorial force */
 310             fix2            += tx;
 311             fiy2            += ty;
 312             fiz2            += tz;
 313             f[j_coord_offset+DIM*0+XX] -= tx;
 314             f[j_coord_offset+DIM*0+YY] -= ty;
 315             f[j_coord_offset+DIM*0+ZZ] -= tz;
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             qq30             = iq3*jq0;
 322
 323             /* COULOMB ELECTROSTATICS */
 324             velec            = qq30*rinv30;
 325             felec            = velec*rinvsq30;
 326
 327             /* Update potential sums from outer loop */
 328             velecsum        += velec;
 329
 330             fscal            = felec;
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = fscal*dx30;
 334             ty               = fscal*dy30;
 335             tz               = fscal*dz30;
 336
 337             /* Update vectorial force */
 338             fix3            += tx;
 339             fiy3            += ty;
 340             fiz3            += tz;
 341             f[j_coord_offset+DIM*0+XX] -= tx;
 342             f[j_coord_offset+DIM*0+YY] -= ty;
 343             f[j_coord_offset+DIM*0+ZZ] -= tz;
 344
 345             /* Inner loop uses 139 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         f[i_coord_offset+DIM*3+XX] += fix3;
 369         f[i_coord_offset+DIM*3+YY] += fiy3;
 370         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 371         tx                         += fix3;
 372         ty                         += fiy3;
 373         tz                         += fiz3;
 374         fshift[i_shift_offset+XX]  += tx;
 375         fshift[i_shift_offset+YY]  += ty;
 376         fshift[i_shift_offset+ZZ]  += tz;
 377
 378         ggid                        = gid[iidx];
 379         /* Update potential energies */
 380         kernel_data->energygrp_elec[ggid] += velecsum;
 381         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 382
 383         /* Increment number of inner iterations */
 384         inneriter                  += j_index_end - j_index_start;
 385
 386         /* Outer loop uses 41 flops */
 387     }
 388
 389     /* Increment number of outer iterations */
 390     outeriter        += nri;
 391
 392     /* Update outer/inner flops */
 393
 394     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*139);
 395 }
 396 /*
 397  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_c
 398  * Electrostatics interaction: Coulomb
 399  * VdW interaction:            CubicSplineTable
 400  * Geometry:                   Water4-Particle
 401  * Calculate force/pot:        Force
 402  */
 403 void
 404 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_c
 405                     (t_nblist * gmx_restrict                nlist,
 406                      rvec * gmx_restrict                    xx,
 407                      rvec * gmx_restrict                    ff,
 408                      t_forcerec * gmx_restrict              fr,
 409                      t_mdatoms * gmx_restrict               mdatoms,
 410                      nb_kernel_data_t * gmx_restrict        kernel_data,
 411                      t_nrnb * gmx_restrict                  nrnb)
 412 {
 413     int              i_shift_offset,i_coord_offset,j_coord_offset;
 414     int              j_index_start,j_index_end;
 415     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 416     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 417     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 418     real             *shiftvec,*fshift,*x,*f;
 419     int              vdwioffset0;
 420     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 421     int              vdwioffset1;
 422     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 423     int              vdwioffset2;
 424     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 425     int              vdwioffset3;
 426     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 427     int              vdwjidx0;
 428     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 429     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 430     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 431     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 432     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 433     real             velec,felec,velecsum,facel,crf,krf,krf2;
 434     real             *charge;
 435     int              nvdwtype;
 436     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 437     int              *vdwtype;
 438     real             *vdwparam;
 439     int              vfitab;
 440     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 441     real             *vftab;
 442
 443     x                = xx[0];
 444     f                = ff[0];
 445
 446     nri              = nlist->nri;
 447     iinr             = nlist->iinr;
 448     jindex           = nlist->jindex;
 449     jjnr             = nlist->jjnr;
 450     shiftidx         = nlist->shift;
 451     gid              = nlist->gid;
 452     shiftvec         = fr->shift_vec[0];
 453     fshift           = fr->fshift[0];
 454     facel            = fr->epsfac;
 455     charge           = mdatoms->chargeA;
 456     nvdwtype         = fr->ntype;
 457     vdwparam         = fr->nbfp;
 458     vdwtype          = mdatoms->typeA;
 459
 460     vftab            = kernel_data->table_vdw->data;
 461     vftabscale       = kernel_data->table_vdw->scale;
 462
 463     /* Setup water-specific parameters */
 464     inr              = nlist->iinr[0];
 465     iq1              = facel*charge[inr+1];
 466     iq2              = facel*charge[inr+2];
 467     iq3              = facel*charge[inr+3];
 468     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 469
 470     outeriter        = 0;
 471     inneriter        = 0;
 472
 473     /* Start outer loop over neighborlists */
 474     for(iidx=0; iidx<nri; iidx++)
 475     {
 476         /* Load shift vector for this list */
 477         i_shift_offset   = DIM*shiftidx[iidx];
 478         shX              = shiftvec[i_shift_offset+XX];
 479         shY              = shiftvec[i_shift_offset+YY];
 480         shZ              = shiftvec[i_shift_offset+ZZ];
 481
 482         /* Load limits for loop over neighbors */
 483         j_index_start    = jindex[iidx];
 484         j_index_end      = jindex[iidx+1];
 485
 486         /* Get outer coordinate index */
 487         inr              = iinr[iidx];
 488         i_coord_offset   = DIM*inr;
 489
 490         /* Load i particle coords and add shift vector */
 491         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 492         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 493         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 494         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 495         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 496         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 497         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 498         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 499         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 500         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 501         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 502         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 503
 504         fix0             = 0.0;
 505         fiy0             = 0.0;
 506         fiz0             = 0.0;
 507         fix1             = 0.0;
 508         fiy1             = 0.0;
 509         fiz1             = 0.0;
 510         fix2             = 0.0;
 511         fiy2             = 0.0;
 512         fiz2             = 0.0;
 513         fix3             = 0.0;
 514         fiy3             = 0.0;
 515         fiz3             = 0.0;
 516
 517         /* Start inner kernel loop */
 518         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 519         {
 520             /* Get j neighbor index, and coordinate index */
 521             jnr              = jjnr[jidx];
 522             j_coord_offset   = DIM*jnr;
 523
 524             /* load j atom coordinates */
 525             jx0              = x[j_coord_offset+DIM*0+XX];
 526             jy0              = x[j_coord_offset+DIM*0+YY];
 527             jz0              = x[j_coord_offset+DIM*0+ZZ];
 528
 529             /* Calculate displacement vector */
 530             dx00             = ix0 - jx0;
 531             dy00             = iy0 - jy0;
 532             dz00             = iz0 - jz0;
 533             dx10             = ix1 - jx0;
 534             dy10             = iy1 - jy0;
 535             dz10             = iz1 - jz0;
 536             dx20             = ix2 - jx0;
 537             dy20             = iy2 - jy0;
 538             dz20             = iz2 - jz0;
 539             dx30             = ix3 - jx0;
 540             dy30             = iy3 - jy0;
 541             dz30             = iz3 - jz0;
 542
 543             /* Calculate squared distance and things based on it */
 544             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 545             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 546             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 547             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 548
 549             rinv00           = gmx_invsqrt(rsq00);
 550             rinv10           = gmx_invsqrt(rsq10);
 551             rinv20           = gmx_invsqrt(rsq20);
 552             rinv30           = gmx_invsqrt(rsq30);
 553
 554             rinvsq10         = rinv10*rinv10;
 555             rinvsq20         = rinv20*rinv20;
 556             rinvsq30         = rinv30*rinv30;
 557
 558             /* Load parameters for j particles */
 559             jq0              = charge[jnr+0];
 560             vdwjidx0         = 2*vdwtype[jnr+0];
 561
 562             /**************************
 563              * CALCULATE INTERACTIONS *
 564              **************************/
 565
 566             r00              = rsq00*rinv00;
 567
 568             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 569             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 570
 571             /* Calculate table index by multiplying r with table scale and truncate to integer */
 572             rt               = r00*vftabscale;
 573             vfitab           = rt;
 574             vfeps            = rt-vfitab;
 575             vfitab           = 2*4*vfitab;
 576
 577             /* CUBIC SPLINE TABLE DISPERSION */
 578             vfitab          += 0;
 579             Y                = vftab[vfitab];
 580             F                = vftab[vfitab+1];
 581             Geps             = vfeps*vftab[vfitab+2];
 582             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 583             Fp               = F+Geps+Heps2;
 584             FF               = Fp+Geps+2.0*Heps2;
 585             fvdw6            = c6_00*FF;
 586
 587             /* CUBIC SPLINE TABLE REPULSION */
 588             Y                = vftab[vfitab+4];
 589             F                = vftab[vfitab+5];
 590             Geps             = vfeps*vftab[vfitab+6];
 591             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 592             Fp               = F+Geps+Heps2;
 593             FF               = Fp+Geps+2.0*Heps2;
 594             fvdw12           = c12_00*FF;
 595             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 596
 597             fscal            = fvdw;
 598
 599             /* Calculate temporary vectorial force */
 600             tx               = fscal*dx00;
 601             ty               = fscal*dy00;
 602             tz               = fscal*dz00;
 603
 604             /* Update vectorial force */
 605             fix0            += tx;
 606             fiy0            += ty;
 607             fiz0            += tz;
 608             f[j_coord_offset+DIM*0+XX] -= tx;
 609             f[j_coord_offset+DIM*0+YY] -= ty;
 610             f[j_coord_offset+DIM*0+ZZ] -= tz;
 611
 612             /**************************
 613              * CALCULATE INTERACTIONS *
 614              **************************/
 615
 616             qq10             = iq1*jq0;
 617
 618             /* COULOMB ELECTROSTATICS */
 619             velec            = qq10*rinv10;
 620             felec            = velec*rinvsq10;
 621
 622             fscal            = felec;
 623
 624             /* Calculate temporary vectorial force */
 625             tx               = fscal*dx10;
 626             ty               = fscal*dy10;
 627             tz               = fscal*dz10;
 628
 629             /* Update vectorial force */
 630             fix1            += tx;
 631             fiy1            += ty;
 632             fiz1            += tz;
 633             f[j_coord_offset+DIM*0+XX] -= tx;
 634             f[j_coord_offset+DIM*0+YY] -= ty;
 635             f[j_coord_offset+DIM*0+ZZ] -= tz;
 636
 637             /**************************
 638              * CALCULATE INTERACTIONS *
 639              **************************/
 640
 641             qq20             = iq2*jq0;
 642
 643             /* COULOMB ELECTROSTATICS */
 644             velec            = qq20*rinv20;
 645             felec            = velec*rinvsq20;
 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              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             qq30             = iq3*jq0;
 667
 668             /* COULOMB ELECTROSTATICS */
 669             velec            = qq30*rinv30;
 670             felec            = velec*rinvsq30;
 671
 672             fscal            = felec;
 673
 674             /* Calculate temporary vectorial force */
 675             tx               = fscal*dx30;
 676             ty               = fscal*dy30;
 677             tz               = fscal*dz30;
 678
 679             /* Update vectorial force */
 680             fix3            += tx;
 681             fiy3            += ty;
 682             fiz3            += tz;
 683             f[j_coord_offset+DIM*0+XX] -= tx;
 684             f[j_coord_offset+DIM*0+YY] -= ty;
 685             f[j_coord_offset+DIM*0+ZZ] -= tz;
 686
 687             /* Inner loop uses 128 flops */
 688         }
 689         /* End of innermost loop */
 690
 691         tx = ty = tz = 0;
 692         f[i_coord_offset+DIM*0+XX] += fix0;
 693         f[i_coord_offset+DIM*0+YY] += fiy0;
 694         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 695         tx                         += fix0;
 696         ty                         += fiy0;
 697         tz                         += fiz0;
 698         f[i_coord_offset+DIM*1+XX] += fix1;
 699         f[i_coord_offset+DIM*1+YY] += fiy1;
 700         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 701         tx                         += fix1;
 702         ty                         += fiy1;
 703         tz                         += fiz1;
 704         f[i_coord_offset+DIM*2+XX] += fix2;
 705         f[i_coord_offset+DIM*2+YY] += fiy2;
 706         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 707         tx                         += fix2;
 708         ty                         += fiy2;
 709         tz                         += fiz2;
 710         f[i_coord_offset+DIM*3+XX] += fix3;
 711         f[i_coord_offset+DIM*3+YY] += fiy3;
 712         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 713         tx                         += fix3;
 714         ty                         += fiy3;
 715         tz                         += fiz3;
 716         fshift[i_shift_offset+XX]  += tx;
 717         fshift[i_shift_offset+YY]  += ty;
 718         fshift[i_shift_offset+ZZ]  += tz;
 719
 720         /* Increment number of inner iterations */
 721         inneriter                  += j_index_end - j_index_start;
 722
 723         /* Outer loop uses 39 flops */
 724     }
 725
 726     /* Increment number of outer iterations */
 727     outeriter        += nri;
 728
 729     /* Update outer/inner flops */
 730
 731     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*128);
 732 }