src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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_ElecEw_VdwCSTab_GeomW4P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_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     int              ewitab;
  80     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  81     real             *ewtab;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = fr->epsfac;
  95     charge           = mdatoms->chargeA;
  96     nvdwtype         = fr->ntype;
  97     vdwparam         = fr->nbfp;
  98     vdwtype          = mdatoms->typeA;
  99
 100     vftab            = kernel_data->table_vdw->data;
 101     vftabscale       = kernel_data->table_vdw->scale;
 102
 103     sh_ewald         = fr->ic->sh_ewald;
 104     ewtab            = fr->ic->tabq_coul_FDV0;
 105     ewtabscale       = fr->ic->tabq_scale;
 106     ewtabhalfspace   = 0.5/ewtabscale;
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq1              = facel*charge[inr+1];
 111     iq2              = facel*charge[inr+2];
 112     iq3              = facel*charge[inr+3];
 113     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 114
 115     outeriter        = 0;
 116     inneriter        = 0;
 117
 118     /* Start outer loop over neighborlists */
 119     for(iidx=0; iidx<nri; iidx++)
 120     {
 121         /* Load shift vector for this list */
 122         i_shift_offset   = DIM*shiftidx[iidx];
 123         shX              = shiftvec[i_shift_offset+XX];
 124         shY              = shiftvec[i_shift_offset+YY];
 125         shZ              = shiftvec[i_shift_offset+ZZ];
 126
 127         /* Load limits for loop over neighbors */
 128         j_index_start    = jindex[iidx];
 129         j_index_end      = jindex[iidx+1];
 130
 131         /* Get outer coordinate index */
 132         inr              = iinr[iidx];
 133         i_coord_offset   = DIM*inr;
 134
 135         /* Load i particle coords and add shift vector */
 136         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 137         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 138         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 139         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 140         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 141         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 142         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 143         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 144         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 145         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 146         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 147         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 148
 149         fix0             = 0.0;
 150         fiy0             = 0.0;
 151         fiz0             = 0.0;
 152         fix1             = 0.0;
 153         fiy1             = 0.0;
 154         fiz1             = 0.0;
 155         fix2             = 0.0;
 156         fiy2             = 0.0;
 157         fiz2             = 0.0;
 158         fix3             = 0.0;
 159         fiy3             = 0.0;
 160         fiz3             = 0.0;
 161
 162         /* Reset potential sums */
 163         velecsum         = 0.0;
 164         vvdwsum          = 0.0;
 165
 166         /* Start inner kernel loop */
 167         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 168         {
 169             /* Get j neighbor index, and coordinate index */
 170             jnr              = jjnr[jidx];
 171             j_coord_offset   = DIM*jnr;
 172
 173             /* load j atom coordinates */
 174             jx0              = x[j_coord_offset+DIM*0+XX];
 175             jy0              = x[j_coord_offset+DIM*0+YY];
 176             jz0              = x[j_coord_offset+DIM*0+ZZ];
 177
 178             /* Calculate displacement vector */
 179             dx00             = ix0 - jx0;
 180             dy00             = iy0 - jy0;
 181             dz00             = iz0 - jz0;
 182             dx10             = ix1 - jx0;
 183             dy10             = iy1 - jy0;
 184             dz10             = iz1 - jz0;
 185             dx20             = ix2 - jx0;
 186             dy20             = iy2 - jy0;
 187             dz20             = iz2 - jz0;
 188             dx30             = ix3 - jx0;
 189             dy30             = iy3 - jy0;
 190             dz30             = iz3 - jz0;
 191
 192             /* Calculate squared distance and things based on it */
 193             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 194             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 195             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 196             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 197
 198             rinv00           = gmx_invsqrt(rsq00);
 199             rinv10           = gmx_invsqrt(rsq10);
 200             rinv20           = gmx_invsqrt(rsq20);
 201             rinv30           = gmx_invsqrt(rsq30);
 202
 203             rinvsq10         = rinv10*rinv10;
 204             rinvsq20         = rinv20*rinv20;
 205             rinvsq30         = rinv30*rinv30;
 206
 207             /* Load parameters for j particles */
 208             jq0              = charge[jnr+0];
 209             vdwjidx0         = 2*vdwtype[jnr+0];
 210
 211             /**************************
 212              * CALCULATE INTERACTIONS *
 213              **************************/
 214
 215             r00              = rsq00*rinv00;
 216
 217             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 218             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 219
 220             /* Calculate table index by multiplying r with table scale and truncate to integer */
 221             rt               = r00*vftabscale;
 222             vfitab           = rt;
 223             vfeps            = rt-vfitab;
 224             vfitab           = 2*4*vfitab;
 225
 226             /* CUBIC SPLINE TABLE DISPERSION */
 227             vfitab          += 0;
 228             Y                = vftab[vfitab];
 229             F                = vftab[vfitab+1];
 230             Geps             = vfeps*vftab[vfitab+2];
 231             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 232             Fp               = F+Geps+Heps2;
 233             VV               = Y+vfeps*Fp;
 234             vvdw6            = c6_00*VV;
 235             FF               = Fp+Geps+2.0*Heps2;
 236             fvdw6            = c6_00*FF;
 237
 238             /* CUBIC SPLINE TABLE REPULSION */
 239             Y                = vftab[vfitab+4];
 240             F                = vftab[vfitab+5];
 241             Geps             = vfeps*vftab[vfitab+6];
 242             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 243             Fp               = F+Geps+Heps2;
 244             VV               = Y+vfeps*Fp;
 245             vvdw12           = c12_00*VV;
 246             FF               = Fp+Geps+2.0*Heps2;
 247             fvdw12           = c12_00*FF;
 248             vvdw             = vvdw12+vvdw6;
 249             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 250
 251             /* Update potential sums from outer loop */
 252             vvdwsum         += vvdw;
 253
 254             fscal            = fvdw;
 255
 256             /* Calculate temporary vectorial force */
 257             tx               = fscal*dx00;
 258             ty               = fscal*dy00;
 259             tz               = fscal*dz00;
 260
 261             /* Update vectorial force */
 262             fix0            += tx;
 263             fiy0            += ty;
 264             fiz0            += tz;
 265             f[j_coord_offset+DIM*0+XX] -= tx;
 266             f[j_coord_offset+DIM*0+YY] -= ty;
 267             f[j_coord_offset+DIM*0+ZZ] -= tz;
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             r10              = rsq10*rinv10;
 274
 275             qq10             = iq1*jq0;
 276
 277             /* EWALD ELECTROSTATICS */
 278
 279             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 280             ewrt             = r10*ewtabscale;
 281             ewitab           = ewrt;
 282             eweps            = ewrt-ewitab;
 283             ewitab           = 4*ewitab;
 284             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 285             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 286             felec            = qq10*rinv10*(rinvsq10-felec);
 287
 288             /* Update potential sums from outer loop */
 289             velecsum        += velec;
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = fscal*dx10;
 295             ty               = fscal*dy10;
 296             tz               = fscal*dz10;
 297
 298             /* Update vectorial force */
 299             fix1            += tx;
 300             fiy1            += ty;
 301             fiz1            += tz;
 302             f[j_coord_offset+DIM*0+XX] -= tx;
 303             f[j_coord_offset+DIM*0+YY] -= ty;
 304             f[j_coord_offset+DIM*0+ZZ] -= tz;
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             r20              = rsq20*rinv20;
 311
 312             qq20             = iq2*jq0;
 313
 314             /* EWALD ELECTROSTATICS */
 315
 316             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 317             ewrt             = r20*ewtabscale;
 318             ewitab           = ewrt;
 319             eweps            = ewrt-ewitab;
 320             ewitab           = 4*ewitab;
 321             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 322             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 323             felec            = qq20*rinv20*(rinvsq20-felec);
 324
 325             /* Update potential sums from outer loop */
 326             velecsum        += velec;
 327
 328             fscal            = felec;
 329
 330             /* Calculate temporary vectorial force */
 331             tx               = fscal*dx20;
 332             ty               = fscal*dy20;
 333             tz               = fscal*dz20;
 334
 335             /* Update vectorial force */
 336             fix2            += tx;
 337             fiy2            += ty;
 338             fiz2            += tz;
 339             f[j_coord_offset+DIM*0+XX] -= tx;
 340             f[j_coord_offset+DIM*0+YY] -= ty;
 341             f[j_coord_offset+DIM*0+ZZ] -= tz;
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             r30              = rsq30*rinv30;
 348
 349             qq30             = iq3*jq0;
 350
 351             /* EWALD ELECTROSTATICS */
 352
 353             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 354             ewrt             = r30*ewtabscale;
 355             ewitab           = ewrt;
 356             eweps            = ewrt-ewitab;
 357             ewitab           = 4*ewitab;
 358             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 359             velec            = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 360             felec            = qq30*rinv30*(rinvsq30-felec);
 361
 362             /* Update potential sums from outer loop */
 363             velecsum        += velec;
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = fscal*dx30;
 369             ty               = fscal*dy30;
 370             tz               = fscal*dz30;
 371
 372             /* Update vectorial force */
 373             fix3            += tx;
 374             fiy3            += ty;
 375             fiz3            += tz;
 376             f[j_coord_offset+DIM*0+XX] -= tx;
 377             f[j_coord_offset+DIM*0+YY] -= ty;
 378             f[j_coord_offset+DIM*0+ZZ] -= tz;
 379
 380             /* Inner loop uses 178 flops */
 381         }
 382         /* End of innermost loop */
 383
 384         tx = ty = tz = 0;
 385         f[i_coord_offset+DIM*0+XX] += fix0;
 386         f[i_coord_offset+DIM*0+YY] += fiy0;
 387         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 388         tx                         += fix0;
 389         ty                         += fiy0;
 390         tz                         += fiz0;
 391         f[i_coord_offset+DIM*1+XX] += fix1;
 392         f[i_coord_offset+DIM*1+YY] += fiy1;
 393         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 394         tx                         += fix1;
 395         ty                         += fiy1;
 396         tz                         += fiz1;
 397         f[i_coord_offset+DIM*2+XX] += fix2;
 398         f[i_coord_offset+DIM*2+YY] += fiy2;
 399         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 400         tx                         += fix2;
 401         ty                         += fiy2;
 402         tz                         += fiz2;
 403         f[i_coord_offset+DIM*3+XX] += fix3;
 404         f[i_coord_offset+DIM*3+YY] += fiy3;
 405         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 406         tx                         += fix3;
 407         ty                         += fiy3;
 408         tz                         += fiz3;
 409         fshift[i_shift_offset+XX]  += tx;
 410         fshift[i_shift_offset+YY]  += ty;
 411         fshift[i_shift_offset+ZZ]  += tz;
 412
 413         ggid                        = gid[iidx];
 414         /* Update potential energies */
 415         kernel_data->energygrp_elec[ggid] += velecsum;
 416         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 417
 418         /* Increment number of inner iterations */
 419         inneriter                  += j_index_end - j_index_start;
 420
 421         /* Outer loop uses 41 flops */
 422     }
 423
 424     /* Increment number of outer iterations */
 425     outeriter        += nri;
 426
 427     /* Update outer/inner flops */
 428
 429     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*178);
 430 }
 431 /*
 432  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
 433  * Electrostatics interaction: Ewald
 434  * VdW interaction:            CubicSplineTable
 435  * Geometry:                   Water4-Particle
 436  * Calculate force/pot:        Force
 437  */
 438 void
 439 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
 440                     (t_nblist * gmx_restrict                nlist,
 441                      rvec * gmx_restrict                    xx,
 442                      rvec * gmx_restrict                    ff,
 443                      t_forcerec * gmx_restrict              fr,
 444                      t_mdatoms * gmx_restrict               mdatoms,
 445                      nb_kernel_data_t * gmx_restrict        kernel_data,
 446                      t_nrnb * gmx_restrict                  nrnb)
 447 {
 448     int              i_shift_offset,i_coord_offset,j_coord_offset;
 449     int              j_index_start,j_index_end;
 450     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 451     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 452     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 453     real             *shiftvec,*fshift,*x,*f;
 454     int              vdwioffset0;
 455     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 456     int              vdwioffset1;
 457     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 458     int              vdwioffset2;
 459     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 460     int              vdwioffset3;
 461     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 462     int              vdwjidx0;
 463     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 464     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 465     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 466     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 467     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 468     real             velec,felec,velecsum,facel,crf,krf,krf2;
 469     real             *charge;
 470     int              nvdwtype;
 471     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 472     int              *vdwtype;
 473     real             *vdwparam;
 474     int              vfitab;
 475     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 476     real             *vftab;
 477     int              ewitab;
 478     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 479     real             *ewtab;
 480
 481     x                = xx[0];
 482     f                = ff[0];
 483
 484     nri              = nlist->nri;
 485     iinr             = nlist->iinr;
 486     jindex           = nlist->jindex;
 487     jjnr             = nlist->jjnr;
 488     shiftidx         = nlist->shift;
 489     gid              = nlist->gid;
 490     shiftvec         = fr->shift_vec[0];
 491     fshift           = fr->fshift[0];
 492     facel            = fr->epsfac;
 493     charge           = mdatoms->chargeA;
 494     nvdwtype         = fr->ntype;
 495     vdwparam         = fr->nbfp;
 496     vdwtype          = mdatoms->typeA;
 497
 498     vftab            = kernel_data->table_vdw->data;
 499     vftabscale       = kernel_data->table_vdw->scale;
 500
 501     sh_ewald         = fr->ic->sh_ewald;
 502     ewtab            = fr->ic->tabq_coul_F;
 503     ewtabscale       = fr->ic->tabq_scale;
 504     ewtabhalfspace   = 0.5/ewtabscale;
 505
 506     /* Setup water-specific parameters */
 507     inr              = nlist->iinr[0];
 508     iq1              = facel*charge[inr+1];
 509     iq2              = facel*charge[inr+2];
 510     iq3              = facel*charge[inr+3];
 511     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 512
 513     outeriter        = 0;
 514     inneriter        = 0;
 515
 516     /* Start outer loop over neighborlists */
 517     for(iidx=0; iidx<nri; iidx++)
 518     {
 519         /* Load shift vector for this list */
 520         i_shift_offset   = DIM*shiftidx[iidx];
 521         shX              = shiftvec[i_shift_offset+XX];
 522         shY              = shiftvec[i_shift_offset+YY];
 523         shZ              = shiftvec[i_shift_offset+ZZ];
 524
 525         /* Load limits for loop over neighbors */
 526         j_index_start    = jindex[iidx];
 527         j_index_end      = jindex[iidx+1];
 528
 529         /* Get outer coordinate index */
 530         inr              = iinr[iidx];
 531         i_coord_offset   = DIM*inr;
 532
 533         /* Load i particle coords and add shift vector */
 534         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 535         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 536         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 537         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 538         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 539         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 540         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 541         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 542         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 543         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 544         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 545         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 546
 547         fix0             = 0.0;
 548         fiy0             = 0.0;
 549         fiz0             = 0.0;
 550         fix1             = 0.0;
 551         fiy1             = 0.0;
 552         fiz1             = 0.0;
 553         fix2             = 0.0;
 554         fiy2             = 0.0;
 555         fiz2             = 0.0;
 556         fix3             = 0.0;
 557         fiy3             = 0.0;
 558         fiz3             = 0.0;
 559
 560         /* Start inner kernel loop */
 561         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 562         {
 563             /* Get j neighbor index, and coordinate index */
 564             jnr              = jjnr[jidx];
 565             j_coord_offset   = DIM*jnr;
 566
 567             /* load j atom coordinates */
 568             jx0              = x[j_coord_offset+DIM*0+XX];
 569             jy0              = x[j_coord_offset+DIM*0+YY];
 570             jz0              = x[j_coord_offset+DIM*0+ZZ];
 571
 572             /* Calculate displacement vector */
 573             dx00             = ix0 - jx0;
 574             dy00             = iy0 - jy0;
 575             dz00             = iz0 - jz0;
 576             dx10             = ix1 - jx0;
 577             dy10             = iy1 - jy0;
 578             dz10             = iz1 - jz0;
 579             dx20             = ix2 - jx0;
 580             dy20             = iy2 - jy0;
 581             dz20             = iz2 - jz0;
 582             dx30             = ix3 - jx0;
 583             dy30             = iy3 - jy0;
 584             dz30             = iz3 - jz0;
 585
 586             /* Calculate squared distance and things based on it */
 587             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 588             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 589             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 590             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 591
 592             rinv00           = gmx_invsqrt(rsq00);
 593             rinv10           = gmx_invsqrt(rsq10);
 594             rinv20           = gmx_invsqrt(rsq20);
 595             rinv30           = gmx_invsqrt(rsq30);
 596
 597             rinvsq10         = rinv10*rinv10;
 598             rinvsq20         = rinv20*rinv20;
 599             rinvsq30         = rinv30*rinv30;
 600
 601             /* Load parameters for j particles */
 602             jq0              = charge[jnr+0];
 603             vdwjidx0         = 2*vdwtype[jnr+0];
 604
 605             /**************************
 606              * CALCULATE INTERACTIONS *
 607              **************************/
 608
 609             r00              = rsq00*rinv00;
 610
 611             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 612             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 613
 614             /* Calculate table index by multiplying r with table scale and truncate to integer */
 615             rt               = r00*vftabscale;
 616             vfitab           = rt;
 617             vfeps            = rt-vfitab;
 618             vfitab           = 2*4*vfitab;
 619
 620             /* CUBIC SPLINE TABLE DISPERSION */
 621             vfitab          += 0;
 622             F                = vftab[vfitab+1];
 623             Geps             = vfeps*vftab[vfitab+2];
 624             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 625             Fp               = F+Geps+Heps2;
 626             FF               = Fp+Geps+2.0*Heps2;
 627             fvdw6            = c6_00*FF;
 628
 629             /* CUBIC SPLINE TABLE REPULSION */
 630             F                = vftab[vfitab+5];
 631             Geps             = vfeps*vftab[vfitab+6];
 632             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 633             Fp               = F+Geps+Heps2;
 634             FF               = Fp+Geps+2.0*Heps2;
 635             fvdw12           = c12_00*FF;
 636             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 637
 638             fscal            = fvdw;
 639
 640             /* Calculate temporary vectorial force */
 641             tx               = fscal*dx00;
 642             ty               = fscal*dy00;
 643             tz               = fscal*dz00;
 644
 645             /* Update vectorial force */
 646             fix0            += tx;
 647             fiy0            += ty;
 648             fiz0            += tz;
 649             f[j_coord_offset+DIM*0+XX] -= tx;
 650             f[j_coord_offset+DIM*0+YY] -= ty;
 651             f[j_coord_offset+DIM*0+ZZ] -= tz;
 652
 653             /**************************
 654              * CALCULATE INTERACTIONS *
 655              **************************/
 656
 657             r10              = rsq10*rinv10;
 658
 659             qq10             = iq1*jq0;
 660
 661             /* EWALD ELECTROSTATICS */
 662
 663             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 664             ewrt             = r10*ewtabscale;
 665             ewitab           = ewrt;
 666             eweps            = ewrt-ewitab;
 667             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 668             felec            = qq10*rinv10*(rinvsq10-felec);
 669
 670             fscal            = felec;
 671
 672             /* Calculate temporary vectorial force */
 673             tx               = fscal*dx10;
 674             ty               = fscal*dy10;
 675             tz               = fscal*dz10;
 676
 677             /* Update vectorial force */
 678             fix1            += tx;
 679             fiy1            += ty;
 680             fiz1            += tz;
 681             f[j_coord_offset+DIM*0+XX] -= tx;
 682             f[j_coord_offset+DIM*0+YY] -= ty;
 683             f[j_coord_offset+DIM*0+ZZ] -= tz;
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             r20              = rsq20*rinv20;
 690
 691             qq20             = iq2*jq0;
 692
 693             /* EWALD ELECTROSTATICS */
 694
 695             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 696             ewrt             = r20*ewtabscale;
 697             ewitab           = ewrt;
 698             eweps            = ewrt-ewitab;
 699             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 700             felec            = qq20*rinv20*(rinvsq20-felec);
 701
 702             fscal            = felec;
 703
 704             /* Calculate temporary vectorial force */
 705             tx               = fscal*dx20;
 706             ty               = fscal*dy20;
 707             tz               = fscal*dz20;
 708
 709             /* Update vectorial force */
 710             fix2            += tx;
 711             fiy2            += ty;
 712             fiz2            += tz;
 713             f[j_coord_offset+DIM*0+XX] -= tx;
 714             f[j_coord_offset+DIM*0+YY] -= ty;
 715             f[j_coord_offset+DIM*0+ZZ] -= tz;
 716
 717             /**************************
 718              * CALCULATE INTERACTIONS *
 719              **************************/
 720
 721             r30              = rsq30*rinv30;
 722
 723             qq30             = iq3*jq0;
 724
 725             /* EWALD ELECTROSTATICS */
 726
 727             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 728             ewrt             = r30*ewtabscale;
 729             ewitab           = ewrt;
 730             eweps            = ewrt-ewitab;
 731             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 732             felec            = qq30*rinv30*(rinvsq30-felec);
 733
 734             fscal            = felec;
 735
 736             /* Calculate temporary vectorial force */
 737             tx               = fscal*dx30;
 738             ty               = fscal*dy30;
 739             tz               = fscal*dz30;
 740
 741             /* Update vectorial force */
 742             fix3            += tx;
 743             fiy3            += ty;
 744             fiz3            += tz;
 745             f[j_coord_offset+DIM*0+XX] -= tx;
 746             f[j_coord_offset+DIM*0+YY] -= ty;
 747             f[j_coord_offset+DIM*0+ZZ] -= tz;
 748
 749             /* Inner loop uses 149 flops */
 750         }
 751         /* End of innermost loop */
 752
 753         tx = ty = tz = 0;
 754         f[i_coord_offset+DIM*0+XX] += fix0;
 755         f[i_coord_offset+DIM*0+YY] += fiy0;
 756         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 757         tx                         += fix0;
 758         ty                         += fiy0;
 759         tz                         += fiz0;
 760         f[i_coord_offset+DIM*1+XX] += fix1;
 761         f[i_coord_offset+DIM*1+YY] += fiy1;
 762         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 763         tx                         += fix1;
 764         ty                         += fiy1;
 765         tz                         += fiz1;
 766         f[i_coord_offset+DIM*2+XX] += fix2;
 767         f[i_coord_offset+DIM*2+YY] += fiy2;
 768         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 769         tx                         += fix2;
 770         ty                         += fiy2;
 771         tz                         += fiz2;
 772         f[i_coord_offset+DIM*3+XX] += fix3;
 773         f[i_coord_offset+DIM*3+YY] += fiy3;
 774         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 775         tx                         += fix3;
 776         ty                         += fiy3;
 777         tz                         += fiz3;
 778         fshift[i_shift_offset+XX]  += tx;
 779         fshift[i_shift_offset+YY]  += ty;
 780         fshift[i_shift_offset+ZZ]  += tz;
 781
 782         /* Increment number of inner iterations */
 783         inneriter                  += j_index_end - j_index_start;
 784
 785         /* Outer loop uses 39 flops */
 786     }
 787
 788     /* Increment number of outer iterations */
 789     outeriter        += nri;
 790
 791     /* Update outer/inner flops */
 792
 793     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*149);
 794 }