src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwLJ_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_ElecRF_VdwLJ_GeomW4P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRF_VdwLJ_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
  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     krf              = fr->ic->k_rf;
  91     krf2             = krf*2.0;
  92     crf              = fr->ic->c_rf;
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq1              = facel*charge[inr+1];
 100     iq2              = facel*charge[inr+2];
 101     iq3              = facel*charge[inr+3];
 102     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 129         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 130         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 131         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 132         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 133         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 134         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 135         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 136         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 137
 138         fix0             = 0.0;
 139         fiy0             = 0.0;
 140         fiz0             = 0.0;
 141         fix1             = 0.0;
 142         fiy1             = 0.0;
 143         fiz1             = 0.0;
 144         fix2             = 0.0;
 145         fiy2             = 0.0;
 146         fiz2             = 0.0;
 147         fix3             = 0.0;
 148         fiy3             = 0.0;
 149         fiz3             = 0.0;
 150
 151         /* Reset potential sums */
 152         velecsum         = 0.0;
 153         vvdwsum          = 0.0;
 154
 155         /* Start inner kernel loop */
 156         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 157         {
 158             /* Get j neighbor index, and coordinate index */
 159             jnr              = jjnr[jidx];
 160             j_coord_offset   = DIM*jnr;
 161
 162             /* load j atom coordinates */
 163             jx0              = x[j_coord_offset+DIM*0+XX];
 164             jy0              = x[j_coord_offset+DIM*0+YY];
 165             jz0              = x[j_coord_offset+DIM*0+ZZ];
 166
 167             /* Calculate displacement vector */
 168             dx00             = ix0 - jx0;
 169             dy00             = iy0 - jy0;
 170             dz00             = iz0 - jz0;
 171             dx10             = ix1 - jx0;
 172             dy10             = iy1 - jy0;
 173             dz10             = iz1 - jz0;
 174             dx20             = ix2 - jx0;
 175             dy20             = iy2 - jy0;
 176             dz20             = iz2 - jz0;
 177             dx30             = ix3 - jx0;
 178             dy30             = iy3 - jy0;
 179             dz30             = iz3 - 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             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 186
 187             rinv10           = gmx_invsqrt(rsq10);
 188             rinv20           = gmx_invsqrt(rsq20);
 189             rinv30           = gmx_invsqrt(rsq30);
 190
 191             rinvsq00         = 1.0/rsq00;
 192             rinvsq10         = rinv10*rinv10;
 193             rinvsq20         = rinv20*rinv20;
 194             rinvsq30         = rinv30*rinv30;
 195
 196             /* Load parameters for j particles */
 197             jq0              = charge[jnr+0];
 198             vdwjidx0         = 2*vdwtype[jnr+0];
 199
 200             /**************************
 201              * CALCULATE INTERACTIONS *
 202              **************************/
 203
 204             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 205             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 206
 207             /* LENNARD-JONES DISPERSION/REPULSION */
 208
 209             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 210             vvdw6            = c6_00*rinvsix;
 211             vvdw12           = c12_00*rinvsix*rinvsix;
 212             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 213             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 214
 215             /* Update potential sums from outer loop */
 216             vvdwsum         += vvdw;
 217
 218             fscal            = fvdw;
 219
 220             /* Calculate temporary vectorial force */
 221             tx               = fscal*dx00;
 222             ty               = fscal*dy00;
 223             tz               = fscal*dz00;
 224
 225             /* Update vectorial force */
 226             fix0            += tx;
 227             fiy0            += ty;
 228             fiz0            += tz;
 229             f[j_coord_offset+DIM*0+XX] -= tx;
 230             f[j_coord_offset+DIM*0+YY] -= ty;
 231             f[j_coord_offset+DIM*0+ZZ] -= tz;
 232
 233             /**************************
 234              * CALCULATE INTERACTIONS *
 235              **************************/
 236
 237             qq10             = iq1*jq0;
 238
 239             /* REACTION-FIELD ELECTROSTATICS */
 240             velec            = qq10*(rinv10+krf*rsq10-crf);
 241             felec            = qq10*(rinv10*rinvsq10-krf2);
 242
 243             /* Update potential sums from outer loop */
 244             velecsum        += velec;
 245
 246             fscal            = felec;
 247
 248             /* Calculate temporary vectorial force */
 249             tx               = fscal*dx10;
 250             ty               = fscal*dy10;
 251             tz               = fscal*dz10;
 252
 253             /* Update vectorial force */
 254             fix1            += tx;
 255             fiy1            += ty;
 256             fiz1            += 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             qq20             = iq2*jq0;
 266
 267             /* REACTION-FIELD ELECTROSTATICS */
 268             velec            = qq20*(rinv20+krf*rsq20-crf);
 269             felec            = qq20*(rinv20*rinvsq20-krf2);
 270
 271             /* Update potential sums from outer loop */
 272             velecsum        += velec;
 273
 274             fscal            = felec;
 275
 276             /* Calculate temporary vectorial force */
 277             tx               = fscal*dx20;
 278             ty               = fscal*dy20;
 279             tz               = fscal*dz20;
 280
 281             /* Update vectorial force */
 282             fix2            += tx;
 283             fiy2            += ty;
 284             fiz2            += 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             qq30             = iq3*jq0;
 294
 295             /* REACTION-FIELD ELECTROSTATICS */
 296             velec            = qq30*(rinv30+krf*rsq30-crf);
 297             felec            = qq30*(rinv30*rinvsq30-krf2);
 298
 299             /* Update potential sums from outer loop */
 300             velecsum        += velec;
 301
 302             fscal            = felec;
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = fscal*dx30;
 306             ty               = fscal*dy30;
 307             tz               = fscal*dz30;
 308
 309             /* Update vectorial force */
 310             fix3            += tx;
 311             fiy3            += ty;
 312             fiz3            += 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             /* Inner loop uses 128 flops */
 318         }
 319         /* End of innermost loop */
 320
 321         tx = ty = tz = 0;
 322         f[i_coord_offset+DIM*0+XX] += fix0;
 323         f[i_coord_offset+DIM*0+YY] += fiy0;
 324         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 325         tx                         += fix0;
 326         ty                         += fiy0;
 327         tz                         += fiz0;
 328         f[i_coord_offset+DIM*1+XX] += fix1;
 329         f[i_coord_offset+DIM*1+YY] += fiy1;
 330         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 331         tx                         += fix1;
 332         ty                         += fiy1;
 333         tz                         += fiz1;
 334         f[i_coord_offset+DIM*2+XX] += fix2;
 335         f[i_coord_offset+DIM*2+YY] += fiy2;
 336         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 337         tx                         += fix2;
 338         ty                         += fiy2;
 339         tz                         += fiz2;
 340         f[i_coord_offset+DIM*3+XX] += fix3;
 341         f[i_coord_offset+DIM*3+YY] += fiy3;
 342         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 343         tx                         += fix3;
 344         ty                         += fiy3;
 345         tz                         += fiz3;
 346         fshift[i_shift_offset+XX]  += tx;
 347         fshift[i_shift_offset+YY]  += ty;
 348         fshift[i_shift_offset+ZZ]  += tz;
 349
 350         ggid                        = gid[iidx];
 351         /* Update potential energies */
 352         kernel_data->energygrp_elec[ggid] += velecsum;
 353         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 354
 355         /* Increment number of inner iterations */
 356         inneriter                  += j_index_end - j_index_start;
 357
 358         /* Outer loop uses 41 flops */
 359     }
 360
 361     /* Increment number of outer iterations */
 362     outeriter        += nri;
 363
 364     /* Update outer/inner flops */
 365
 366     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*128);
 367 }
 368 /*
 369  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_c
 370  * Electrostatics interaction: ReactionField
 371  * VdW interaction:            LennardJones
 372  * Geometry:                   Water4-Particle
 373  * Calculate force/pot:        Force
 374  */
 375 void
 376 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_c
 377                     (t_nblist * gmx_restrict                nlist,
 378                      rvec * gmx_restrict                    xx,
 379                      rvec * gmx_restrict                    ff,
 380                      t_forcerec * gmx_restrict              fr,
 381                      t_mdatoms * gmx_restrict               mdatoms,
 382                      nb_kernel_data_t * gmx_restrict        kernel_data,
 383                      t_nrnb * gmx_restrict                  nrnb)
 384 {
 385     int              i_shift_offset,i_coord_offset,j_coord_offset;
 386     int              j_index_start,j_index_end;
 387     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 388     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 389     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 390     real             *shiftvec,*fshift,*x,*f;
 391     int              vdwioffset0;
 392     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 393     int              vdwioffset1;
 394     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 395     int              vdwioffset2;
 396     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 397     int              vdwioffset3;
 398     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 399     int              vdwjidx0;
 400     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 401     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 402     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 403     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 404     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 405     real             velec,felec,velecsum,facel,crf,krf,krf2;
 406     real             *charge;
 407     int              nvdwtype;
 408     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 409     int              *vdwtype;
 410     real             *vdwparam;
 411
 412     x                = xx[0];
 413     f                = ff[0];
 414
 415     nri              = nlist->nri;
 416     iinr             = nlist->iinr;
 417     jindex           = nlist->jindex;
 418     jjnr             = nlist->jjnr;
 419     shiftidx         = nlist->shift;
 420     gid              = nlist->gid;
 421     shiftvec         = fr->shift_vec[0];
 422     fshift           = fr->fshift[0];
 423     facel            = fr->epsfac;
 424     charge           = mdatoms->chargeA;
 425     krf              = fr->ic->k_rf;
 426     krf2             = krf*2.0;
 427     crf              = fr->ic->c_rf;
 428     nvdwtype         = fr->ntype;
 429     vdwparam         = fr->nbfp;
 430     vdwtype          = mdatoms->typeA;
 431
 432     /* Setup water-specific parameters */
 433     inr              = nlist->iinr[0];
 434     iq1              = facel*charge[inr+1];
 435     iq2              = facel*charge[inr+2];
 436     iq3              = facel*charge[inr+3];
 437     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 438
 439     outeriter        = 0;
 440     inneriter        = 0;
 441
 442     /* Start outer loop over neighborlists */
 443     for(iidx=0; iidx<nri; iidx++)
 444     {
 445         /* Load shift vector for this list */
 446         i_shift_offset   = DIM*shiftidx[iidx];
 447         shX              = shiftvec[i_shift_offset+XX];
 448         shY              = shiftvec[i_shift_offset+YY];
 449         shZ              = shiftvec[i_shift_offset+ZZ];
 450
 451         /* Load limits for loop over neighbors */
 452         j_index_start    = jindex[iidx];
 453         j_index_end      = jindex[iidx+1];
 454
 455         /* Get outer coordinate index */
 456         inr              = iinr[iidx];
 457         i_coord_offset   = DIM*inr;
 458
 459         /* Load i particle coords and add shift vector */
 460         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 461         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 462         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 463         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 464         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 465         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 466         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 467         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 468         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 469         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 470         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 471         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 472
 473         fix0             = 0.0;
 474         fiy0             = 0.0;
 475         fiz0             = 0.0;
 476         fix1             = 0.0;
 477         fiy1             = 0.0;
 478         fiz1             = 0.0;
 479         fix2             = 0.0;
 480         fiy2             = 0.0;
 481         fiz2             = 0.0;
 482         fix3             = 0.0;
 483         fiy3             = 0.0;
 484         fiz3             = 0.0;
 485
 486         /* Start inner kernel loop */
 487         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 488         {
 489             /* Get j neighbor index, and coordinate index */
 490             jnr              = jjnr[jidx];
 491             j_coord_offset   = DIM*jnr;
 492
 493             /* load j atom coordinates */
 494             jx0              = x[j_coord_offset+DIM*0+XX];
 495             jy0              = x[j_coord_offset+DIM*0+YY];
 496             jz0              = x[j_coord_offset+DIM*0+ZZ];
 497
 498             /* Calculate displacement vector */
 499             dx00             = ix0 - jx0;
 500             dy00             = iy0 - jy0;
 501             dz00             = iz0 - jz0;
 502             dx10             = ix1 - jx0;
 503             dy10             = iy1 - jy0;
 504             dz10             = iz1 - jz0;
 505             dx20             = ix2 - jx0;
 506             dy20             = iy2 - jy0;
 507             dz20             = iz2 - jz0;
 508             dx30             = ix3 - jx0;
 509             dy30             = iy3 - jy0;
 510             dz30             = iz3 - jz0;
 511
 512             /* Calculate squared distance and things based on it */
 513             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 514             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 515             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 516             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 517
 518             rinv10           = gmx_invsqrt(rsq10);
 519             rinv20           = gmx_invsqrt(rsq20);
 520             rinv30           = gmx_invsqrt(rsq30);
 521
 522             rinvsq00         = 1.0/rsq00;
 523             rinvsq10         = rinv10*rinv10;
 524             rinvsq20         = rinv20*rinv20;
 525             rinvsq30         = rinv30*rinv30;
 526
 527             /* Load parameters for j particles */
 528             jq0              = charge[jnr+0];
 529             vdwjidx0         = 2*vdwtype[jnr+0];
 530
 531             /**************************
 532              * CALCULATE INTERACTIONS *
 533              **************************/
 534
 535             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 536             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 537
 538             /* LENNARD-JONES DISPERSION/REPULSION */
 539
 540             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 541             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 542
 543             fscal            = fvdw;
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = fscal*dx00;
 547             ty               = fscal*dy00;
 548             tz               = fscal*dz00;
 549
 550             /* Update vectorial force */
 551             fix0            += tx;
 552             fiy0            += ty;
 553             fiz0            += tz;
 554             f[j_coord_offset+DIM*0+XX] -= tx;
 555             f[j_coord_offset+DIM*0+YY] -= ty;
 556             f[j_coord_offset+DIM*0+ZZ] -= tz;
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             qq10             = iq1*jq0;
 563
 564             /* REACTION-FIELD ELECTROSTATICS */
 565             felec            = qq10*(rinv10*rinvsq10-krf2);
 566
 567             fscal            = felec;
 568
 569             /* Calculate temporary vectorial force */
 570             tx               = fscal*dx10;
 571             ty               = fscal*dy10;
 572             tz               = fscal*dz10;
 573
 574             /* Update vectorial force */
 575             fix1            += tx;
 576             fiy1            += ty;
 577             fiz1            += tz;
 578             f[j_coord_offset+DIM*0+XX] -= tx;
 579             f[j_coord_offset+DIM*0+YY] -= ty;
 580             f[j_coord_offset+DIM*0+ZZ] -= tz;
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             qq20             = iq2*jq0;
 587
 588             /* REACTION-FIELD ELECTROSTATICS */
 589             felec            = qq20*(rinv20*rinvsq20-krf2);
 590
 591             fscal            = felec;
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = fscal*dx20;
 595             ty               = fscal*dy20;
 596             tz               = fscal*dz20;
 597
 598             /* Update vectorial force */
 599             fix2            += tx;
 600             fiy2            += ty;
 601             fiz2            += tz;
 602             f[j_coord_offset+DIM*0+XX] -= tx;
 603             f[j_coord_offset+DIM*0+YY] -= ty;
 604             f[j_coord_offset+DIM*0+ZZ] -= tz;
 605
 606             /**************************
 607              * CALCULATE INTERACTIONS *
 608              **************************/
 609
 610             qq30             = iq3*jq0;
 611
 612             /* REACTION-FIELD ELECTROSTATICS */
 613             felec            = qq30*(rinv30*rinvsq30-krf2);
 614
 615             fscal            = felec;
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = fscal*dx30;
 619             ty               = fscal*dy30;
 620             tz               = fscal*dz30;
 621
 622             /* Update vectorial force */
 623             fix3            += tx;
 624             fiy3            += ty;
 625             fiz3            += tz;
 626             f[j_coord_offset+DIM*0+XX] -= tx;
 627             f[j_coord_offset+DIM*0+YY] -= ty;
 628             f[j_coord_offset+DIM*0+ZZ] -= tz;
 629
 630             /* Inner loop uses 108 flops */
 631         }
 632         /* End of innermost loop */
 633
 634         tx = ty = tz = 0;
 635         f[i_coord_offset+DIM*0+XX] += fix0;
 636         f[i_coord_offset+DIM*0+YY] += fiy0;
 637         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 638         tx                         += fix0;
 639         ty                         += fiy0;
 640         tz                         += fiz0;
 641         f[i_coord_offset+DIM*1+XX] += fix1;
 642         f[i_coord_offset+DIM*1+YY] += fiy1;
 643         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 644         tx                         += fix1;
 645         ty                         += fiy1;
 646         tz                         += fiz1;
 647         f[i_coord_offset+DIM*2+XX] += fix2;
 648         f[i_coord_offset+DIM*2+YY] += fiy2;
 649         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 650         tx                         += fix2;
 651         ty                         += fiy2;
 652         tz                         += fiz2;
 653         f[i_coord_offset+DIM*3+XX] += fix3;
 654         f[i_coord_offset+DIM*3+YY] += fiy3;
 655         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 656         tx                         += fix3;
 657         ty                         += fiy3;
 658         tz                         += fiz3;
 659         fshift[i_shift_offset+XX]  += tx;
 660         fshift[i_shift_offset+YY]  += ty;
 661         fshift[i_shift_offset+ZZ]  += tz;
 662
 663         /* Increment number of inner iterations */
 664         inneriter                  += j_index_end - j_index_start;
 665
 666         /* Outer loop uses 39 flops */
 667     }
 668
 669     /* Increment number of outer iterations */
 670     outeriter        += nri;
 671
 672     /* Update outer/inner flops */
 673
 674     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*108);
 675 }