src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwBhamSh_GeomP1P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomP1P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSh_VdwBhamSh_GeomP1P1_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              vdwjidx0;
  59     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  60     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  61     real             velec,felec,velecsum,facel,crf,krf,krf2;
  62     real             *charge;
  63     int              nvdwtype;
  64     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  65     int              *vdwtype;
  66     real             *vdwparam;
  67     int              ewitab;
  68     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  69     real             *ewtab;
  70
  71     x                = xx[0];
  72     f                = ff[0];
  73
  74     nri              = nlist->nri;
  75     iinr             = nlist->iinr;
  76     jindex           = nlist->jindex;
  77     jjnr             = nlist->jjnr;
  78     shiftidx         = nlist->shift;
  79     gid              = nlist->gid;
  80     shiftvec         = fr->shift_vec[0];
  81     fshift           = fr->fshift[0];
  82     facel            = fr->epsfac;
  83     charge           = mdatoms->chargeA;
  84     nvdwtype         = fr->ntype;
  85     vdwparam         = fr->nbfp;
  86     vdwtype          = mdatoms->typeA;
  87
  88     sh_ewald         = fr->ic->sh_ewald;
  89     ewtab            = fr->ic->tabq_coul_FDV0;
  90     ewtabscale       = fr->ic->tabq_scale;
  91     ewtabhalfspace   = 0.5/ewtabscale;
  92
  93     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  94     rcutoff          = fr->rcoulomb;
  95     rcutoff2         = rcutoff*rcutoff;
  96
  97     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
  98     rvdw             = fr->rvdw;
  99
 100     outeriter        = 0;
 101     inneriter        = 0;
 102
 103     /* Start outer loop over neighborlists */
 104     for(iidx=0; iidx<nri; iidx++)
 105     {
 106         /* Load shift vector for this list */
 107         i_shift_offset   = DIM*shiftidx[iidx];
 108         shX              = shiftvec[i_shift_offset+XX];
 109         shY              = shiftvec[i_shift_offset+YY];
 110         shZ              = shiftvec[i_shift_offset+ZZ];
 111
 112         /* Load limits for loop over neighbors */
 113         j_index_start    = jindex[iidx];
 114         j_index_end      = jindex[iidx+1];
 115
 116         /* Get outer coordinate index */
 117         inr              = iinr[iidx];
 118         i_coord_offset   = DIM*inr;
 119
 120         /* Load i particle coords and add shift vector */
 121         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 122         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 123         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 124
 125         fix0             = 0.0;
 126         fiy0             = 0.0;
 127         fiz0             = 0.0;
 128
 129         /* Load parameters for i particles */
 130         iq0              = facel*charge[inr+0];
 131         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 132
 133         /* Reset potential sums */
 134         velecsum         = 0.0;
 135         vvdwsum          = 0.0;
 136
 137         /* Start inner kernel loop */
 138         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 139         {
 140             /* Get j neighbor index, and coordinate index */
 141             jnr              = jjnr[jidx];
 142             j_coord_offset   = DIM*jnr;
 143
 144             /* load j atom coordinates */
 145             jx0              = x[j_coord_offset+DIM*0+XX];
 146             jy0              = x[j_coord_offset+DIM*0+YY];
 147             jz0              = x[j_coord_offset+DIM*0+ZZ];
 148
 149             /* Calculate displacement vector */
 150             dx00             = ix0 - jx0;
 151             dy00             = iy0 - jy0;
 152             dz00             = iz0 - jz0;
 153
 154             /* Calculate squared distance and things based on it */
 155             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 156
 157             rinv00           = gmx_invsqrt(rsq00);
 158
 159             rinvsq00         = rinv00*rinv00;
 160
 161             /* Load parameters for j particles */
 162             jq0              = charge[jnr+0];
 163             vdwjidx0         = 3*vdwtype[jnr+0];
 164
 165             /**************************
 166              * CALCULATE INTERACTIONS *
 167              **************************/
 168
 169             if (rsq00<rcutoff2)
 170             {
 171
 172             r00              = rsq00*rinv00;
 173
 174             qq00             = iq0*jq0;
 175             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 176             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 177             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 178
 179             /* EWALD ELECTROSTATICS */
 180
 181             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 182             ewrt             = r00*ewtabscale;
 183             ewitab           = ewrt;
 184             eweps            = ewrt-ewitab;
 185             ewitab           = 4*ewitab;
 186             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 187             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 188             felec            = qq00*rinv00*(rinvsq00-felec);
 189
 190             /* BUCKINGHAM DISPERSION/REPULSION */
 191             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 192             vvdw6            = c6_00*rinvsix;
 193             br               = cexp2_00*r00;
 194             vvdwexp          = cexp1_00*exp(-br);
 195             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 196             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 197
 198             /* Update potential sums from outer loop */
 199             velecsum        += velec;
 200             vvdwsum         += vvdw;
 201
 202             fscal            = felec+fvdw;
 203
 204             /* Calculate temporary vectorial force */
 205             tx               = fscal*dx00;
 206             ty               = fscal*dy00;
 207             tz               = fscal*dz00;
 208
 209             /* Update vectorial force */
 210             fix0            += tx;
 211             fiy0            += ty;
 212             fiz0            += tz;
 213             f[j_coord_offset+DIM*0+XX] -= tx;
 214             f[j_coord_offset+DIM*0+YY] -= ty;
 215             f[j_coord_offset+DIM*0+ZZ] -= tz;
 216
 217             }
 218
 219             /* Inner loop uses 111 flops */
 220         }
 221         /* End of innermost loop */
 222
 223         tx = ty = tz = 0;
 224         f[i_coord_offset+DIM*0+XX] += fix0;
 225         f[i_coord_offset+DIM*0+YY] += fiy0;
 226         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 227         tx                         += fix0;
 228         ty                         += fiy0;
 229         tz                         += fiz0;
 230         fshift[i_shift_offset+XX]  += tx;
 231         fshift[i_shift_offset+YY]  += ty;
 232         fshift[i_shift_offset+ZZ]  += tz;
 233
 234         ggid                        = gid[iidx];
 235         /* Update potential energies */
 236         kernel_data->energygrp_elec[ggid] += velecsum;
 237         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 238
 239         /* Increment number of inner iterations */
 240         inneriter                  += j_index_end - j_index_start;
 241
 242         /* Outer loop uses 15 flops */
 243     }
 244
 245     /* Increment number of outer iterations */
 246     outeriter        += nri;
 247
 248     /* Update outer/inner flops */
 249
 250     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*111);
 251 }
 252 /*
 253  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomP1P1_F_c
 254  * Electrostatics interaction: Ewald
 255  * VdW interaction:            Buckingham
 256  * Geometry:                   Particle-Particle
 257  * Calculate force/pot:        Force
 258  */
 259 void
 260 nb_kernel_ElecEwSh_VdwBhamSh_GeomP1P1_F_c
 261                     (t_nblist * gmx_restrict                nlist,
 262                      rvec * gmx_restrict                    xx,
 263                      rvec * gmx_restrict                    ff,
 264                      t_forcerec * gmx_restrict              fr,
 265                      t_mdatoms * gmx_restrict               mdatoms,
 266                      nb_kernel_data_t * gmx_restrict        kernel_data,
 267                      t_nrnb * gmx_restrict                  nrnb)
 268 {
 269     int              i_shift_offset,i_coord_offset,j_coord_offset;
 270     int              j_index_start,j_index_end;
 271     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 272     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 273     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 274     real             *shiftvec,*fshift,*x,*f;
 275     int              vdwioffset0;
 276     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 277     int              vdwjidx0;
 278     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 279     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 280     real             velec,felec,velecsum,facel,crf,krf,krf2;
 281     real             *charge;
 282     int              nvdwtype;
 283     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 284     int              *vdwtype;
 285     real             *vdwparam;
 286     int              ewitab;
 287     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 288     real             *ewtab;
 289
 290     x                = xx[0];
 291     f                = ff[0];
 292
 293     nri              = nlist->nri;
 294     iinr             = nlist->iinr;
 295     jindex           = nlist->jindex;
 296     jjnr             = nlist->jjnr;
 297     shiftidx         = nlist->shift;
 298     gid              = nlist->gid;
 299     shiftvec         = fr->shift_vec[0];
 300     fshift           = fr->fshift[0];
 301     facel            = fr->epsfac;
 302     charge           = mdatoms->chargeA;
 303     nvdwtype         = fr->ntype;
 304     vdwparam         = fr->nbfp;
 305     vdwtype          = mdatoms->typeA;
 306
 307     sh_ewald         = fr->ic->sh_ewald;
 308     ewtab            = fr->ic->tabq_coul_F;
 309     ewtabscale       = fr->ic->tabq_scale;
 310     ewtabhalfspace   = 0.5/ewtabscale;
 311
 312     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 313     rcutoff          = fr->rcoulomb;
 314     rcutoff2         = rcutoff*rcutoff;
 315
 316     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 317     rvdw             = fr->rvdw;
 318
 319     outeriter        = 0;
 320     inneriter        = 0;
 321
 322     /* Start outer loop over neighborlists */
 323     for(iidx=0; iidx<nri; iidx++)
 324     {
 325         /* Load shift vector for this list */
 326         i_shift_offset   = DIM*shiftidx[iidx];
 327         shX              = shiftvec[i_shift_offset+XX];
 328         shY              = shiftvec[i_shift_offset+YY];
 329         shZ              = shiftvec[i_shift_offset+ZZ];
 330
 331         /* Load limits for loop over neighbors */
 332         j_index_start    = jindex[iidx];
 333         j_index_end      = jindex[iidx+1];
 334
 335         /* Get outer coordinate index */
 336         inr              = iinr[iidx];
 337         i_coord_offset   = DIM*inr;
 338
 339         /* Load i particle coords and add shift vector */
 340         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 341         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 342         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 343
 344         fix0             = 0.0;
 345         fiy0             = 0.0;
 346         fiz0             = 0.0;
 347
 348         /* Load parameters for i particles */
 349         iq0              = facel*charge[inr+0];
 350         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 351
 352         /* Start inner kernel loop */
 353         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 354         {
 355             /* Get j neighbor index, and coordinate index */
 356             jnr              = jjnr[jidx];
 357             j_coord_offset   = DIM*jnr;
 358
 359             /* load j atom coordinates */
 360             jx0              = x[j_coord_offset+DIM*0+XX];
 361             jy0              = x[j_coord_offset+DIM*0+YY];
 362             jz0              = x[j_coord_offset+DIM*0+ZZ];
 363
 364             /* Calculate displacement vector */
 365             dx00             = ix0 - jx0;
 366             dy00             = iy0 - jy0;
 367             dz00             = iz0 - jz0;
 368
 369             /* Calculate squared distance and things based on it */
 370             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 371
 372             rinv00           = gmx_invsqrt(rsq00);
 373
 374             rinvsq00         = rinv00*rinv00;
 375
 376             /* Load parameters for j particles */
 377             jq0              = charge[jnr+0];
 378             vdwjidx0         = 3*vdwtype[jnr+0];
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             if (rsq00<rcutoff2)
 385             {
 386
 387             r00              = rsq00*rinv00;
 388
 389             qq00             = iq0*jq0;
 390             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 391             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 392             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 393
 394             /* EWALD ELECTROSTATICS */
 395
 396             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 397             ewrt             = r00*ewtabscale;
 398             ewitab           = ewrt;
 399             eweps            = ewrt-ewitab;
 400             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 401             felec            = qq00*rinv00*(rinvsq00-felec);
 402
 403             /* BUCKINGHAM DISPERSION/REPULSION */
 404             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 405             vvdw6            = c6_00*rinvsix;
 406             br               = cexp2_00*r00;
 407             vvdwexp          = cexp1_00*exp(-br);
 408             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 409
 410             fscal            = felec+fvdw;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = fscal*dx00;
 414             ty               = fscal*dy00;
 415             tz               = fscal*dz00;
 416
 417             /* Update vectorial force */
 418             fix0            += tx;
 419             fiy0            += ty;
 420             fiz0            += tz;
 421             f[j_coord_offset+DIM*0+XX] -= tx;
 422             f[j_coord_offset+DIM*0+YY] -= ty;
 423             f[j_coord_offset+DIM*0+ZZ] -= tz;
 424
 425             }
 426
 427             /* Inner loop uses 69 flops */
 428         }
 429         /* End of innermost loop */
 430
 431         tx = ty = tz = 0;
 432         f[i_coord_offset+DIM*0+XX] += fix0;
 433         f[i_coord_offset+DIM*0+YY] += fiy0;
 434         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 435         tx                         += fix0;
 436         ty                         += fiy0;
 437         tz                         += fiz0;
 438         fshift[i_shift_offset+XX]  += tx;
 439         fshift[i_shift_offset+YY]  += ty;
 440         fshift[i_shift_offset+ZZ]  += tz;
 441
 442         /* Increment number of inner iterations */
 443         inneriter                  += j_index_end - j_index_start;
 444
 445         /* Outer loop uses 13 flops */
 446     }
 447
 448     /* Increment number of outer iterations */
 449     outeriter        += nri;
 450
 451     /* Update outer/inner flops */
 452
 453     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*69);
 454 }