src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwBhamSh_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_ElecEwSh_VdwBhamSh_GeomW3P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSh_VdwBhamSh_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              ewitab;
  74     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  75     real             *ewtab;
  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     sh_ewald         = fr->ic->sh_ewald;
  95     ewtab            = fr->ic->tabq_coul_FDV0;
  96     ewtabscale       = fr->ic->tabq_scale;
  97     ewtabhalfspace   = 0.5/ewtabscale;
  98
  99     /* Setup water-specific parameters */
 100     inr              = nlist->iinr[0];
 101     iq0              = facel*charge[inr+0];
 102     iq1              = facel*charge[inr+1];
 103     iq2              = facel*charge[inr+2];
 104     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 105
 106     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 107     rcutoff          = fr->rcoulomb;
 108     rcutoff2         = rcutoff*rcutoff;
 109
 110     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 111     rvdw             = fr->rvdw;
 112
 113     outeriter        = 0;
 114     inneriter        = 0;
 115
 116     /* Start outer loop over neighborlists */
 117     for(iidx=0; iidx<nri; iidx++)
 118     {
 119         /* Load shift vector for this list */
 120         i_shift_offset   = DIM*shiftidx[iidx];
 121         shX              = shiftvec[i_shift_offset+XX];
 122         shY              = shiftvec[i_shift_offset+YY];
 123         shZ              = shiftvec[i_shift_offset+ZZ];
 124
 125         /* Load limits for loop over neighbors */
 126         j_index_start    = jindex[iidx];
 127         j_index_end      = jindex[iidx+1];
 128
 129         /* Get outer coordinate index */
 130         inr              = iinr[iidx];
 131         i_coord_offset   = DIM*inr;
 132
 133         /* Load i particle coords and add shift vector */
 134         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 135         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 136         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 137         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 138         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 139         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 140         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 141         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 142         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 143
 144         fix0             = 0.0;
 145         fiy0             = 0.0;
 146         fiz0             = 0.0;
 147         fix1             = 0.0;
 148         fiy1             = 0.0;
 149         fiz1             = 0.0;
 150         fix2             = 0.0;
 151         fiy2             = 0.0;
 152         fiz2             = 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
 181             /* Calculate squared distance and things based on it */
 182             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 183             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 184             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 185
 186             rinv00           = gmx_invsqrt(rsq00);
 187             rinv10           = gmx_invsqrt(rsq10);
 188             rinv20           = gmx_invsqrt(rsq20);
 189
 190             rinvsq00         = rinv00*rinv00;
 191             rinvsq10         = rinv10*rinv10;
 192             rinvsq20         = rinv20*rinv20;
 193
 194             /* Load parameters for j particles */
 195             jq0              = charge[jnr+0];
 196             vdwjidx0         = 3*vdwtype[jnr+0];
 197
 198             /**************************
 199              * CALCULATE INTERACTIONS *
 200              **************************/
 201
 202             if (rsq00<rcutoff2)
 203             {
 204
 205             r00              = rsq00*rinv00;
 206
 207             qq00             = iq0*jq0;
 208             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 209             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 210             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 211
 212             /* EWALD ELECTROSTATICS */
 213
 214             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 215             ewrt             = r00*ewtabscale;
 216             ewitab           = ewrt;
 217             eweps            = ewrt-ewitab;
 218             ewitab           = 4*ewitab;
 219             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 220             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 221             felec            = qq00*rinv00*(rinvsq00-felec);
 222
 223             /* BUCKINGHAM DISPERSION/REPULSION */
 224             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 225             vvdw6            = c6_00*rinvsix;
 226             br               = cexp2_00*r00;
 227             vvdwexp          = cexp1_00*exp(-br);
 228             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 229             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 230
 231             /* Update potential sums from outer loop */
 232             velecsum        += velec;
 233             vvdwsum         += vvdw;
 234
 235             fscal            = felec+fvdw;
 236
 237             /* Calculate temporary vectorial force */
 238             tx               = fscal*dx00;
 239             ty               = fscal*dy00;
 240             tz               = fscal*dz00;
 241
 242             /* Update vectorial force */
 243             fix0            += tx;
 244             fiy0            += ty;
 245             fiz0            += tz;
 246             f[j_coord_offset+DIM*0+XX] -= tx;
 247             f[j_coord_offset+DIM*0+YY] -= ty;
 248             f[j_coord_offset+DIM*0+ZZ] -= tz;
 249
 250             }
 251
 252             /**************************
 253              * CALCULATE INTERACTIONS *
 254              **************************/
 255
 256             if (rsq10<rcutoff2)
 257             {
 258
 259             r10              = rsq10*rinv10;
 260
 261             qq10             = iq1*jq0;
 262
 263             /* EWALD ELECTROSTATICS */
 264
 265             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 266             ewrt             = r10*ewtabscale;
 267             ewitab           = ewrt;
 268             eweps            = ewrt-ewitab;
 269             ewitab           = 4*ewitab;
 270             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 271             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 272             felec            = qq10*rinv10*(rinvsq10-felec);
 273
 274             /* Update potential sums from outer loop */
 275             velecsum        += velec;
 276
 277             fscal            = felec;
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = fscal*dx10;
 281             ty               = fscal*dy10;
 282             tz               = fscal*dz10;
 283
 284             /* Update vectorial force */
 285             fix1            += tx;
 286             fiy1            += ty;
 287             fiz1            += tz;
 288             f[j_coord_offset+DIM*0+XX] -= tx;
 289             f[j_coord_offset+DIM*0+YY] -= ty;
 290             f[j_coord_offset+DIM*0+ZZ] -= tz;
 291
 292             }
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             if (rsq20<rcutoff2)
 299             {
 300
 301             r20              = rsq20*rinv20;
 302
 303             qq20             = iq2*jq0;
 304
 305             /* EWALD ELECTROSTATICS */
 306
 307             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 308             ewrt             = r20*ewtabscale;
 309             ewitab           = ewrt;
 310             eweps            = ewrt-ewitab;
 311             ewitab           = 4*ewitab;
 312             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 313             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 314             felec            = qq20*rinv20*(rinvsq20-felec);
 315
 316             /* Update potential sums from outer loop */
 317             velecsum        += velec;
 318
 319             fscal            = felec;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx20;
 323             ty               = fscal*dy20;
 324             tz               = fscal*dz20;
 325
 326             /* Update vectorial force */
 327             fix2            += tx;
 328             fiy2            += ty;
 329             fiz2            += tz;
 330             f[j_coord_offset+DIM*0+XX] -= tx;
 331             f[j_coord_offset+DIM*0+YY] -= ty;
 332             f[j_coord_offset+DIM*0+ZZ] -= tz;
 333
 334             }
 335
 336             /* Inner loop uses 195 flops */
 337         }
 338         /* End of innermost loop */
 339
 340         tx = ty = tz = 0;
 341         f[i_coord_offset+DIM*0+XX] += fix0;
 342         f[i_coord_offset+DIM*0+YY] += fiy0;
 343         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 344         tx                         += fix0;
 345         ty                         += fiy0;
 346         tz                         += fiz0;
 347         f[i_coord_offset+DIM*1+XX] += fix1;
 348         f[i_coord_offset+DIM*1+YY] += fiy1;
 349         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 350         tx                         += fix1;
 351         ty                         += fiy1;
 352         tz                         += fiz1;
 353         f[i_coord_offset+DIM*2+XX] += fix2;
 354         f[i_coord_offset+DIM*2+YY] += fiy2;
 355         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 356         tx                         += fix2;
 357         ty                         += fiy2;
 358         tz                         += fiz2;
 359         fshift[i_shift_offset+XX]  += tx;
 360         fshift[i_shift_offset+YY]  += ty;
 361         fshift[i_shift_offset+ZZ]  += tz;
 362
 363         ggid                        = gid[iidx];
 364         /* Update potential energies */
 365         kernel_data->energygrp_elec[ggid] += velecsum;
 366         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 367
 368         /* Increment number of inner iterations */
 369         inneriter                  += j_index_end - j_index_start;
 370
 371         /* Outer loop uses 32 flops */
 372     }
 373
 374     /* Increment number of outer iterations */
 375     outeriter        += nri;
 376
 377     /* Update outer/inner flops */
 378
 379     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*195);
 380 }
 381 /*
 382  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW3P1_F_c
 383  * Electrostatics interaction: Ewald
 384  * VdW interaction:            Buckingham
 385  * Geometry:                   Water3-Particle
 386  * Calculate force/pot:        Force
 387  */
 388 void
 389 nb_kernel_ElecEwSh_VdwBhamSh_GeomW3P1_F_c
 390                     (t_nblist * gmx_restrict                nlist,
 391                      rvec * gmx_restrict                    xx,
 392                      rvec * gmx_restrict                    ff,
 393                      t_forcerec * gmx_restrict              fr,
 394                      t_mdatoms * gmx_restrict               mdatoms,
 395                      nb_kernel_data_t * gmx_restrict        kernel_data,
 396                      t_nrnb * gmx_restrict                  nrnb)
 397 {
 398     int              i_shift_offset,i_coord_offset,j_coord_offset;
 399     int              j_index_start,j_index_end;
 400     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 401     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 402     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 403     real             *shiftvec,*fshift,*x,*f;
 404     int              vdwioffset0;
 405     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 406     int              vdwioffset1;
 407     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 408     int              vdwioffset2;
 409     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 410     int              vdwjidx0;
 411     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 412     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 413     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 414     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 415     real             velec,felec,velecsum,facel,crf,krf,krf2;
 416     real             *charge;
 417     int              nvdwtype;
 418     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 419     int              *vdwtype;
 420     real             *vdwparam;
 421     int              ewitab;
 422     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 423     real             *ewtab;
 424
 425     x                = xx[0];
 426     f                = ff[0];
 427
 428     nri              = nlist->nri;
 429     iinr             = nlist->iinr;
 430     jindex           = nlist->jindex;
 431     jjnr             = nlist->jjnr;
 432     shiftidx         = nlist->shift;
 433     gid              = nlist->gid;
 434     shiftvec         = fr->shift_vec[0];
 435     fshift           = fr->fshift[0];
 436     facel            = fr->epsfac;
 437     charge           = mdatoms->chargeA;
 438     nvdwtype         = fr->ntype;
 439     vdwparam         = fr->nbfp;
 440     vdwtype          = mdatoms->typeA;
 441
 442     sh_ewald         = fr->ic->sh_ewald;
 443     ewtab            = fr->ic->tabq_coul_F;
 444     ewtabscale       = fr->ic->tabq_scale;
 445     ewtabhalfspace   = 0.5/ewtabscale;
 446
 447     /* Setup water-specific parameters */
 448     inr              = nlist->iinr[0];
 449     iq0              = facel*charge[inr+0];
 450     iq1              = facel*charge[inr+1];
 451     iq2              = facel*charge[inr+2];
 452     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 453
 454     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 455     rcutoff          = fr->rcoulomb;
 456     rcutoff2         = rcutoff*rcutoff;
 457
 458     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 459     rvdw             = fr->rvdw;
 460
 461     outeriter        = 0;
 462     inneriter        = 0;
 463
 464     /* Start outer loop over neighborlists */
 465     for(iidx=0; iidx<nri; iidx++)
 466     {
 467         /* Load shift vector for this list */
 468         i_shift_offset   = DIM*shiftidx[iidx];
 469         shX              = shiftvec[i_shift_offset+XX];
 470         shY              = shiftvec[i_shift_offset+YY];
 471         shZ              = shiftvec[i_shift_offset+ZZ];
 472
 473         /* Load limits for loop over neighbors */
 474         j_index_start    = jindex[iidx];
 475         j_index_end      = jindex[iidx+1];
 476
 477         /* Get outer coordinate index */
 478         inr              = iinr[iidx];
 479         i_coord_offset   = DIM*inr;
 480
 481         /* Load i particle coords and add shift vector */
 482         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 483         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 484         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 485         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 486         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 487         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 488         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 489         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 490         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 491
 492         fix0             = 0.0;
 493         fiy0             = 0.0;
 494         fiz0             = 0.0;
 495         fix1             = 0.0;
 496         fiy1             = 0.0;
 497         fiz1             = 0.0;
 498         fix2             = 0.0;
 499         fiy2             = 0.0;
 500         fiz2             = 0.0;
 501
 502         /* Start inner kernel loop */
 503         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 504         {
 505             /* Get j neighbor index, and coordinate index */
 506             jnr              = jjnr[jidx];
 507             j_coord_offset   = DIM*jnr;
 508
 509             /* load j atom coordinates */
 510             jx0              = x[j_coord_offset+DIM*0+XX];
 511             jy0              = x[j_coord_offset+DIM*0+YY];
 512             jz0              = x[j_coord_offset+DIM*0+ZZ];
 513
 514             /* Calculate displacement vector */
 515             dx00             = ix0 - jx0;
 516             dy00             = iy0 - jy0;
 517             dz00             = iz0 - jz0;
 518             dx10             = ix1 - jx0;
 519             dy10             = iy1 - jy0;
 520             dz10             = iz1 - jz0;
 521             dx20             = ix2 - jx0;
 522             dy20             = iy2 - jy0;
 523             dz20             = iz2 - jz0;
 524
 525             /* Calculate squared distance and things based on it */
 526             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 527             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 528             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 529
 530             rinv00           = gmx_invsqrt(rsq00);
 531             rinv10           = gmx_invsqrt(rsq10);
 532             rinv20           = gmx_invsqrt(rsq20);
 533
 534             rinvsq00         = rinv00*rinv00;
 535             rinvsq10         = rinv10*rinv10;
 536             rinvsq20         = rinv20*rinv20;
 537
 538             /* Load parameters for j particles */
 539             jq0              = charge[jnr+0];
 540             vdwjidx0         = 3*vdwtype[jnr+0];
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             if (rsq00<rcutoff2)
 547             {
 548
 549             r00              = rsq00*rinv00;
 550
 551             qq00             = iq0*jq0;
 552             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 553             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 554             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 555
 556             /* EWALD ELECTROSTATICS */
 557
 558             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 559             ewrt             = r00*ewtabscale;
 560             ewitab           = ewrt;
 561             eweps            = ewrt-ewitab;
 562             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 563             felec            = qq00*rinv00*(rinvsq00-felec);
 564
 565             /* BUCKINGHAM DISPERSION/REPULSION */
 566             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 567             vvdw6            = c6_00*rinvsix;
 568             br               = cexp2_00*r00;
 569             vvdwexp          = cexp1_00*exp(-br);
 570             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 571
 572             fscal            = felec+fvdw;
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = fscal*dx00;
 576             ty               = fscal*dy00;
 577             tz               = fscal*dz00;
 578
 579             /* Update vectorial force */
 580             fix0            += tx;
 581             fiy0            += ty;
 582             fiz0            += tz;
 583             f[j_coord_offset+DIM*0+XX] -= tx;
 584             f[j_coord_offset+DIM*0+YY] -= ty;
 585             f[j_coord_offset+DIM*0+ZZ] -= tz;
 586
 587             }
 588
 589             /**************************
 590              * CALCULATE INTERACTIONS *
 591              **************************/
 592
 593             if (rsq10<rcutoff2)
 594             {
 595
 596             r10              = rsq10*rinv10;
 597
 598             qq10             = iq1*jq0;
 599
 600             /* EWALD ELECTROSTATICS */
 601
 602             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 603             ewrt             = r10*ewtabscale;
 604             ewitab           = ewrt;
 605             eweps            = ewrt-ewitab;
 606             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 607             felec            = qq10*rinv10*(rinvsq10-felec);
 608
 609             fscal            = felec;
 610
 611             /* Calculate temporary vectorial force */
 612             tx               = fscal*dx10;
 613             ty               = fscal*dy10;
 614             tz               = fscal*dz10;
 615
 616             /* Update vectorial force */
 617             fix1            += tx;
 618             fiy1            += ty;
 619             fiz1            += tz;
 620             f[j_coord_offset+DIM*0+XX] -= tx;
 621             f[j_coord_offset+DIM*0+YY] -= ty;
 622             f[j_coord_offset+DIM*0+ZZ] -= tz;
 623
 624             }
 625
 626             /**************************
 627              * CALCULATE INTERACTIONS *
 628              **************************/
 629
 630             if (rsq20<rcutoff2)
 631             {
 632
 633             r20              = rsq20*rinv20;
 634
 635             qq20             = iq2*jq0;
 636
 637             /* EWALD ELECTROSTATICS */
 638
 639             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 640             ewrt             = r20*ewtabscale;
 641             ewitab           = ewrt;
 642             eweps            = ewrt-ewitab;
 643             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 644             felec            = qq20*rinv20*(rinvsq20-felec);
 645
 646             fscal            = felec;
 647
 648             /* Calculate temporary vectorial force */
 649             tx               = fscal*dx20;
 650             ty               = fscal*dy20;
 651             tz               = fscal*dz20;
 652
 653             /* Update vectorial force */
 654             fix2            += tx;
 655             fiy2            += ty;
 656             fiz2            += tz;
 657             f[j_coord_offset+DIM*0+XX] -= tx;
 658             f[j_coord_offset+DIM*0+YY] -= ty;
 659             f[j_coord_offset+DIM*0+ZZ] -= tz;
 660
 661             }
 662
 663             /* Inner loop uses 137 flops */
 664         }
 665         /* End of innermost loop */
 666
 667         tx = ty = tz = 0;
 668         f[i_coord_offset+DIM*0+XX] += fix0;
 669         f[i_coord_offset+DIM*0+YY] += fiy0;
 670         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 671         tx                         += fix0;
 672         ty                         += fiy0;
 673         tz                         += fiz0;
 674         f[i_coord_offset+DIM*1+XX] += fix1;
 675         f[i_coord_offset+DIM*1+YY] += fiy1;
 676         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 677         tx                         += fix1;
 678         ty                         += fiy1;
 679         tz                         += fiz1;
 680         f[i_coord_offset+DIM*2+XX] += fix2;
 681         f[i_coord_offset+DIM*2+YY] += fiy2;
 682         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 683         tx                         += fix2;
 684         ty                         += fiy2;
 685         tz                         += fiz2;
 686         fshift[i_shift_offset+XX]  += tx;
 687         fshift[i_shift_offset+YY]  += ty;
 688         fshift[i_shift_offset+ZZ]  += tz;
 689
 690         /* Increment number of inner iterations */
 691         inneriter                  += j_index_end - j_index_start;
 692
 693         /* Outer loop uses 30 flops */
 694     }
 695
 696     /* Increment number of outer iterations */
 697     outeriter        += nri;
 698
 699     /* Update outer/inner flops */
 700
 701     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 702 }