src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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_ElecEw_VdwLJ_GeomW4P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_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     int              ewitab;
  77     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  78     real             *ewtab;
  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     sh_ewald         = fr->ic->sh_ewald;
  98     ewtab            = fr->ic->tabq_coul_FDV0;
  99     ewtabscale       = fr->ic->tabq_scale;
 100     ewtabhalfspace   = 0.5/ewtabscale;
 101
 102     /* Setup water-specific parameters */
 103     inr              = nlist->iinr[0];
 104     iq1              = facel*charge[inr+1];
 105     iq2              = facel*charge[inr+2];
 106     iq3              = facel*charge[inr+3];
 107     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 108
 109     outeriter        = 0;
 110     inneriter        = 0;
 111
 112     /* Start outer loop over neighborlists */
 113     for(iidx=0; iidx<nri; iidx++)
 114     {
 115         /* Load shift vector for this list */
 116         i_shift_offset   = DIM*shiftidx[iidx];
 117         shX              = shiftvec[i_shift_offset+XX];
 118         shY              = shiftvec[i_shift_offset+YY];
 119         shZ              = shiftvec[i_shift_offset+ZZ];
 120
 121         /* Load limits for loop over neighbors */
 122         j_index_start    = jindex[iidx];
 123         j_index_end      = jindex[iidx+1];
 124
 125         /* Get outer coordinate index */
 126         inr              = iinr[iidx];
 127         i_coord_offset   = DIM*inr;
 128
 129         /* Load i particle coords and add shift vector */
 130         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 131         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 132         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 133         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 134         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 135         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 136         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 137         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 138         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 139         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 140         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 141         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 142
 143         fix0             = 0.0;
 144         fiy0             = 0.0;
 145         fiz0             = 0.0;
 146         fix1             = 0.0;
 147         fiy1             = 0.0;
 148         fiz1             = 0.0;
 149         fix2             = 0.0;
 150         fiy2             = 0.0;
 151         fiz2             = 0.0;
 152         fix3             = 0.0;
 153         fiy3             = 0.0;
 154         fiz3             = 0.0;
 155
 156         /* Reset potential sums */
 157         velecsum         = 0.0;
 158         vvdwsum          = 0.0;
 159
 160         /* Start inner kernel loop */
 161         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 162         {
 163             /* Get j neighbor index, and coordinate index */
 164             jnr              = jjnr[jidx];
 165             j_coord_offset   = DIM*jnr;
 166
 167             /* load j atom coordinates */
 168             jx0              = x[j_coord_offset+DIM*0+XX];
 169             jy0              = x[j_coord_offset+DIM*0+YY];
 170             jz0              = x[j_coord_offset+DIM*0+ZZ];
 171
 172             /* Calculate displacement vector */
 173             dx00             = ix0 - jx0;
 174             dy00             = iy0 - jy0;
 175             dz00             = iz0 - jz0;
 176             dx10             = ix1 - jx0;
 177             dy10             = iy1 - jy0;
 178             dz10             = iz1 - jz0;
 179             dx20             = ix2 - jx0;
 180             dy20             = iy2 - jy0;
 181             dz20             = iz2 - jz0;
 182             dx30             = ix3 - jx0;
 183             dy30             = iy3 - jy0;
 184             dz30             = iz3 - jz0;
 185
 186             /* Calculate squared distance and things based on it */
 187             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 188             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 189             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 190             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 191
 192             rinv10           = gmx_invsqrt(rsq10);
 193             rinv20           = gmx_invsqrt(rsq20);
 194             rinv30           = gmx_invsqrt(rsq30);
 195
 196             rinvsq00         = 1.0/rsq00;
 197             rinvsq10         = rinv10*rinv10;
 198             rinvsq20         = rinv20*rinv20;
 199             rinvsq30         = rinv30*rinv30;
 200
 201             /* Load parameters for j particles */
 202             jq0              = charge[jnr+0];
 203             vdwjidx0         = 2*vdwtype[jnr+0];
 204
 205             /**************************
 206              * CALCULATE INTERACTIONS *
 207              **************************/
 208
 209             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 210             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 211
 212             /* LENNARD-JONES DISPERSION/REPULSION */
 213
 214             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 215             vvdw6            = c6_00*rinvsix;
 216             vvdw12           = c12_00*rinvsix*rinvsix;
 217             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 218             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 219
 220             /* Update potential sums from outer loop */
 221             vvdwsum         += vvdw;
 222
 223             fscal            = fvdw;
 224
 225             /* Calculate temporary vectorial force */
 226             tx               = fscal*dx00;
 227             ty               = fscal*dy00;
 228             tz               = fscal*dz00;
 229
 230             /* Update vectorial force */
 231             fix0            += tx;
 232             fiy0            += ty;
 233             fiz0            += tz;
 234             f[j_coord_offset+DIM*0+XX] -= tx;
 235             f[j_coord_offset+DIM*0+YY] -= ty;
 236             f[j_coord_offset+DIM*0+ZZ] -= tz;
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             r10              = rsq10*rinv10;
 243
 244             qq10             = iq1*jq0;
 245
 246             /* EWALD ELECTROSTATICS */
 247
 248             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 249             ewrt             = r10*ewtabscale;
 250             ewitab           = ewrt;
 251             eweps            = ewrt-ewitab;
 252             ewitab           = 4*ewitab;
 253             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 254             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 255             felec            = qq10*rinv10*(rinvsq10-felec);
 256
 257             /* Update potential sums from outer loop */
 258             velecsum        += velec;
 259
 260             fscal            = felec;
 261
 262             /* Calculate temporary vectorial force */
 263             tx               = fscal*dx10;
 264             ty               = fscal*dy10;
 265             tz               = fscal*dz10;
 266
 267             /* Update vectorial force */
 268             fix1            += tx;
 269             fiy1            += ty;
 270             fiz1            += tz;
 271             f[j_coord_offset+DIM*0+XX] -= tx;
 272             f[j_coord_offset+DIM*0+YY] -= ty;
 273             f[j_coord_offset+DIM*0+ZZ] -= tz;
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             r20              = rsq20*rinv20;
 280
 281             qq20             = iq2*jq0;
 282
 283             /* EWALD ELECTROSTATICS */
 284
 285             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 286             ewrt             = r20*ewtabscale;
 287             ewitab           = ewrt;
 288             eweps            = ewrt-ewitab;
 289             ewitab           = 4*ewitab;
 290             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 291             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 292             felec            = qq20*rinv20*(rinvsq20-felec);
 293
 294             /* Update potential sums from outer loop */
 295             velecsum        += velec;
 296
 297             fscal            = felec;
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = fscal*dx20;
 301             ty               = fscal*dy20;
 302             tz               = fscal*dz20;
 303
 304             /* Update vectorial force */
 305             fix2            += tx;
 306             fiy2            += ty;
 307             fiz2            += tz;
 308             f[j_coord_offset+DIM*0+XX] -= tx;
 309             f[j_coord_offset+DIM*0+YY] -= ty;
 310             f[j_coord_offset+DIM*0+ZZ] -= tz;
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             r30              = rsq30*rinv30;
 317
 318             qq30             = iq3*jq0;
 319
 320             /* EWALD ELECTROSTATICS */
 321
 322             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 323             ewrt             = r30*ewtabscale;
 324             ewitab           = ewrt;
 325             eweps            = ewrt-ewitab;
 326             ewitab           = 4*ewitab;
 327             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 328             velec            = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 329             felec            = qq30*rinv30*(rinvsq30-felec);
 330
 331             /* Update potential sums from outer loop */
 332             velecsum        += velec;
 333
 334             fscal            = felec;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = fscal*dx30;
 338             ty               = fscal*dy30;
 339             tz               = fscal*dz30;
 340
 341             /* Update vectorial force */
 342             fix3            += tx;
 343             fiy3            += ty;
 344             fiz3            += tz;
 345             f[j_coord_offset+DIM*0+XX] -= tx;
 346             f[j_coord_offset+DIM*0+YY] -= ty;
 347             f[j_coord_offset+DIM*0+ZZ] -= tz;
 348
 349             /* Inner loop uses 155 flops */
 350         }
 351         /* End of innermost loop */
 352
 353         tx = ty = tz = 0;
 354         f[i_coord_offset+DIM*0+XX] += fix0;
 355         f[i_coord_offset+DIM*0+YY] += fiy0;
 356         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 357         tx                         += fix0;
 358         ty                         += fiy0;
 359         tz                         += fiz0;
 360         f[i_coord_offset+DIM*1+XX] += fix1;
 361         f[i_coord_offset+DIM*1+YY] += fiy1;
 362         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 363         tx                         += fix1;
 364         ty                         += fiy1;
 365         tz                         += fiz1;
 366         f[i_coord_offset+DIM*2+XX] += fix2;
 367         f[i_coord_offset+DIM*2+YY] += fiy2;
 368         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 369         tx                         += fix2;
 370         ty                         += fiy2;
 371         tz                         += fiz2;
 372         f[i_coord_offset+DIM*3+XX] += fix3;
 373         f[i_coord_offset+DIM*3+YY] += fiy3;
 374         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 375         tx                         += fix3;
 376         ty                         += fiy3;
 377         tz                         += fiz3;
 378         fshift[i_shift_offset+XX]  += tx;
 379         fshift[i_shift_offset+YY]  += ty;
 380         fshift[i_shift_offset+ZZ]  += tz;
 381
 382         ggid                        = gid[iidx];
 383         /* Update potential energies */
 384         kernel_data->energygrp_elec[ggid] += velecsum;
 385         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 386
 387         /* Increment number of inner iterations */
 388         inneriter                  += j_index_end - j_index_start;
 389
 390         /* Outer loop uses 41 flops */
 391     }
 392
 393     /* Increment number of outer iterations */
 394     outeriter        += nri;
 395
 396     /* Update outer/inner flops */
 397
 398     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*155);
 399 }
 400 /*
 401  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_c
 402  * Electrostatics interaction: Ewald
 403  * VdW interaction:            LennardJones
 404  * Geometry:                   Water4-Particle
 405  * Calculate force/pot:        Force
 406  */
 407 void
 408 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_c
 409                     (t_nblist * gmx_restrict                nlist,
 410                      rvec * gmx_restrict                    xx,
 411                      rvec * gmx_restrict                    ff,
 412                      t_forcerec * gmx_restrict              fr,
 413                      t_mdatoms * gmx_restrict               mdatoms,
 414                      nb_kernel_data_t * gmx_restrict        kernel_data,
 415                      t_nrnb * gmx_restrict                  nrnb)
 416 {
 417     int              i_shift_offset,i_coord_offset,j_coord_offset;
 418     int              j_index_start,j_index_end;
 419     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 420     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 421     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 422     real             *shiftvec,*fshift,*x,*f;
 423     int              vdwioffset0;
 424     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 425     int              vdwioffset1;
 426     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 427     int              vdwioffset2;
 428     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 429     int              vdwioffset3;
 430     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 431     int              vdwjidx0;
 432     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 433     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 434     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 435     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 436     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 437     real             velec,felec,velecsum,facel,crf,krf,krf2;
 438     real             *charge;
 439     int              nvdwtype;
 440     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 441     int              *vdwtype;
 442     real             *vdwparam;
 443     int              ewitab;
 444     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 445     real             *ewtab;
 446
 447     x                = xx[0];
 448     f                = ff[0];
 449
 450     nri              = nlist->nri;
 451     iinr             = nlist->iinr;
 452     jindex           = nlist->jindex;
 453     jjnr             = nlist->jjnr;
 454     shiftidx         = nlist->shift;
 455     gid              = nlist->gid;
 456     shiftvec         = fr->shift_vec[0];
 457     fshift           = fr->fshift[0];
 458     facel            = fr->epsfac;
 459     charge           = mdatoms->chargeA;
 460     nvdwtype         = fr->ntype;
 461     vdwparam         = fr->nbfp;
 462     vdwtype          = mdatoms->typeA;
 463
 464     sh_ewald         = fr->ic->sh_ewald;
 465     ewtab            = fr->ic->tabq_coul_F;
 466     ewtabscale       = fr->ic->tabq_scale;
 467     ewtabhalfspace   = 0.5/ewtabscale;
 468
 469     /* Setup water-specific parameters */
 470     inr              = nlist->iinr[0];
 471     iq1              = facel*charge[inr+1];
 472     iq2              = facel*charge[inr+2];
 473     iq3              = facel*charge[inr+3];
 474     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 475
 476     outeriter        = 0;
 477     inneriter        = 0;
 478
 479     /* Start outer loop over neighborlists */
 480     for(iidx=0; iidx<nri; iidx++)
 481     {
 482         /* Load shift vector for this list */
 483         i_shift_offset   = DIM*shiftidx[iidx];
 484         shX              = shiftvec[i_shift_offset+XX];
 485         shY              = shiftvec[i_shift_offset+YY];
 486         shZ              = shiftvec[i_shift_offset+ZZ];
 487
 488         /* Load limits for loop over neighbors */
 489         j_index_start    = jindex[iidx];
 490         j_index_end      = jindex[iidx+1];
 491
 492         /* Get outer coordinate index */
 493         inr              = iinr[iidx];
 494         i_coord_offset   = DIM*inr;
 495
 496         /* Load i particle coords and add shift vector */
 497         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 498         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 499         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 500         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 501         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 502         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 503         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 504         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 505         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 506         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 507         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 508         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 509
 510         fix0             = 0.0;
 511         fiy0             = 0.0;
 512         fiz0             = 0.0;
 513         fix1             = 0.0;
 514         fiy1             = 0.0;
 515         fiz1             = 0.0;
 516         fix2             = 0.0;
 517         fiy2             = 0.0;
 518         fiz2             = 0.0;
 519         fix3             = 0.0;
 520         fiy3             = 0.0;
 521         fiz3             = 0.0;
 522
 523         /* Start inner kernel loop */
 524         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 525         {
 526             /* Get j neighbor index, and coordinate index */
 527             jnr              = jjnr[jidx];
 528             j_coord_offset   = DIM*jnr;
 529
 530             /* load j atom coordinates */
 531             jx0              = x[j_coord_offset+DIM*0+XX];
 532             jy0              = x[j_coord_offset+DIM*0+YY];
 533             jz0              = x[j_coord_offset+DIM*0+ZZ];
 534
 535             /* Calculate displacement vector */
 536             dx00             = ix0 - jx0;
 537             dy00             = iy0 - jy0;
 538             dz00             = iz0 - jz0;
 539             dx10             = ix1 - jx0;
 540             dy10             = iy1 - jy0;
 541             dz10             = iz1 - jz0;
 542             dx20             = ix2 - jx0;
 543             dy20             = iy2 - jy0;
 544             dz20             = iz2 - jz0;
 545             dx30             = ix3 - jx0;
 546             dy30             = iy3 - jy0;
 547             dz30             = iz3 - jz0;
 548
 549             /* Calculate squared distance and things based on it */
 550             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 551             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 552             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 553             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 554
 555             rinv10           = gmx_invsqrt(rsq10);
 556             rinv20           = gmx_invsqrt(rsq20);
 557             rinv30           = gmx_invsqrt(rsq30);
 558
 559             rinvsq00         = 1.0/rsq00;
 560             rinvsq10         = rinv10*rinv10;
 561             rinvsq20         = rinv20*rinv20;
 562             rinvsq30         = rinv30*rinv30;
 563
 564             /* Load parameters for j particles */
 565             jq0              = charge[jnr+0];
 566             vdwjidx0         = 2*vdwtype[jnr+0];
 567
 568             /**************************
 569              * CALCULATE INTERACTIONS *
 570              **************************/
 571
 572             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 573             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 574
 575             /* LENNARD-JONES DISPERSION/REPULSION */
 576
 577             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 578             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 579
 580             fscal            = fvdw;
 581
 582             /* Calculate temporary vectorial force */
 583             tx               = fscal*dx00;
 584             ty               = fscal*dy00;
 585             tz               = fscal*dz00;
 586
 587             /* Update vectorial force */
 588             fix0            += tx;
 589             fiy0            += ty;
 590             fiz0            += tz;
 591             f[j_coord_offset+DIM*0+XX] -= tx;
 592             f[j_coord_offset+DIM*0+YY] -= ty;
 593             f[j_coord_offset+DIM*0+ZZ] -= tz;
 594
 595             /**************************
 596              * CALCULATE INTERACTIONS *
 597              **************************/
 598
 599             r10              = rsq10*rinv10;
 600
 601             qq10             = iq1*jq0;
 602
 603             /* EWALD ELECTROSTATICS */
 604
 605             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 606             ewrt             = r10*ewtabscale;
 607             ewitab           = ewrt;
 608             eweps            = ewrt-ewitab;
 609             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 610             felec            = qq10*rinv10*(rinvsq10-felec);
 611
 612             fscal            = felec;
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = fscal*dx10;
 616             ty               = fscal*dy10;
 617             tz               = fscal*dz10;
 618
 619             /* Update vectorial force */
 620             fix1            += tx;
 621             fiy1            += ty;
 622             fiz1            += tz;
 623             f[j_coord_offset+DIM*0+XX] -= tx;
 624             f[j_coord_offset+DIM*0+YY] -= ty;
 625             f[j_coord_offset+DIM*0+ZZ] -= tz;
 626
 627             /**************************
 628              * CALCULATE INTERACTIONS *
 629              **************************/
 630
 631             r20              = rsq20*rinv20;
 632
 633             qq20             = iq2*jq0;
 634
 635             /* EWALD ELECTROSTATICS */
 636
 637             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 638             ewrt             = r20*ewtabscale;
 639             ewitab           = ewrt;
 640             eweps            = ewrt-ewitab;
 641             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 642             felec            = qq20*rinv20*(rinvsq20-felec);
 643
 644             fscal            = felec;
 645
 646             /* Calculate temporary vectorial force */
 647             tx               = fscal*dx20;
 648             ty               = fscal*dy20;
 649             tz               = fscal*dz20;
 650
 651             /* Update vectorial force */
 652             fix2            += tx;
 653             fiy2            += ty;
 654             fiz2            += tz;
 655             f[j_coord_offset+DIM*0+XX] -= tx;
 656             f[j_coord_offset+DIM*0+YY] -= ty;
 657             f[j_coord_offset+DIM*0+ZZ] -= tz;
 658
 659             /**************************
 660              * CALCULATE INTERACTIONS *
 661              **************************/
 662
 663             r30              = rsq30*rinv30;
 664
 665             qq30             = iq3*jq0;
 666
 667             /* EWALD ELECTROSTATICS */
 668
 669             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 670             ewrt             = r30*ewtabscale;
 671             ewitab           = ewrt;
 672             eweps            = ewrt-ewitab;
 673             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 674             felec            = qq30*rinv30*(rinvsq30-felec);
 675
 676             fscal            = felec;
 677
 678             /* Calculate temporary vectorial force */
 679             tx               = fscal*dx30;
 680             ty               = fscal*dy30;
 681             tz               = fscal*dz30;
 682
 683             /* Update vectorial force */
 684             fix3            += tx;
 685             fiy3            += ty;
 686             fiz3            += tz;
 687             f[j_coord_offset+DIM*0+XX] -= tx;
 688             f[j_coord_offset+DIM*0+YY] -= ty;
 689             f[j_coord_offset+DIM*0+ZZ] -= tz;
 690
 691             /* Inner loop uses 129 flops */
 692         }
 693         /* End of innermost loop */
 694
 695         tx = ty = tz = 0;
 696         f[i_coord_offset+DIM*0+XX] += fix0;
 697         f[i_coord_offset+DIM*0+YY] += fiy0;
 698         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 699         tx                         += fix0;
 700         ty                         += fiy0;
 701         tz                         += fiz0;
 702         f[i_coord_offset+DIM*1+XX] += fix1;
 703         f[i_coord_offset+DIM*1+YY] += fiy1;
 704         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 705         tx                         += fix1;
 706         ty                         += fiy1;
 707         tz                         += fiz1;
 708         f[i_coord_offset+DIM*2+XX] += fix2;
 709         f[i_coord_offset+DIM*2+YY] += fiy2;
 710         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 711         tx                         += fix2;
 712         ty                         += fiy2;
 713         tz                         += fiz2;
 714         f[i_coord_offset+DIM*3+XX] += fix3;
 715         f[i_coord_offset+DIM*3+YY] += fiy3;
 716         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 717         tx                         += fix3;
 718         ty                         += fiy3;
 719         tz                         += fiz3;
 720         fshift[i_shift_offset+XX]  += tx;
 721         fshift[i_shift_offset+YY]  += ty;
 722         fshift[i_shift_offset+ZZ]  += tz;
 723
 724         /* Increment number of inner iterations */
 725         inneriter                  += j_index_end - j_index_start;
 726
 727         /* Outer loop uses 39 flops */
 728     }
 729
 730     /* Increment number of outer iterations */
 731     outeriter        += nri;
 732
 733     /* Update outer/inner flops */
 734
 735     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*129);
 736 }