src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_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_ElecEw_VdwBham_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_ElecEw_VdwBham_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     outeriter        = 0;
  94     inneriter        = 0;
  95
  96     /* Start outer loop over neighborlists */
  97     for(iidx=0; iidx<nri; iidx++)
  98     {
  99         /* Load shift vector for this list */
 100         i_shift_offset   = DIM*shiftidx[iidx];
 101         shX              = shiftvec[i_shift_offset+XX];
 102         shY              = shiftvec[i_shift_offset+YY];
 103         shZ              = shiftvec[i_shift_offset+ZZ];
 104
 105         /* Load limits for loop over neighbors */
 106         j_index_start    = jindex[iidx];
 107         j_index_end      = jindex[iidx+1];
 108
 109         /* Get outer coordinate index */
 110         inr              = iinr[iidx];
 111         i_coord_offset   = DIM*inr;
 112
 113         /* Load i particle coords and add shift vector */
 114         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 115         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 116         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 117
 118         fix0             = 0.0;
 119         fiy0             = 0.0;
 120         fiz0             = 0.0;
 121
 122         /* Load parameters for i particles */
 123         iq0              = facel*charge[inr+0];
 124         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 125
 126         /* Reset potential sums */
 127         velecsum         = 0.0;
 128         vvdwsum          = 0.0;
 129
 130         /* Start inner kernel loop */
 131         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 132         {
 133             /* Get j neighbor index, and coordinate index */
 134             jnr              = jjnr[jidx];
 135             j_coord_offset   = DIM*jnr;
 136
 137             /* load j atom coordinates */
 138             jx0              = x[j_coord_offset+DIM*0+XX];
 139             jy0              = x[j_coord_offset+DIM*0+YY];
 140             jz0              = x[j_coord_offset+DIM*0+ZZ];
 141
 142             /* Calculate displacement vector */
 143             dx00             = ix0 - jx0;
 144             dy00             = iy0 - jy0;
 145             dz00             = iz0 - jz0;
 146
 147             /* Calculate squared distance and things based on it */
 148             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 149
 150             rinv00           = gmx_invsqrt(rsq00);
 151
 152             rinvsq00         = rinv00*rinv00;
 153
 154             /* Load parameters for j particles */
 155             jq0              = charge[jnr+0];
 156             vdwjidx0         = 3*vdwtype[jnr+0];
 157
 158             /**************************
 159              * CALCULATE INTERACTIONS *
 160              **************************/
 161
 162             r00              = rsq00*rinv00;
 163
 164             qq00             = iq0*jq0;
 165             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 166             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 167             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 168
 169             /* EWALD ELECTROSTATICS */
 170
 171             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 172             ewrt             = r00*ewtabscale;
 173             ewitab           = ewrt;
 174             eweps            = ewrt-ewitab;
 175             ewitab           = 4*ewitab;
 176             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 177             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 178             felec            = qq00*rinv00*(rinvsq00-felec);
 179
 180             /* BUCKINGHAM DISPERSION/REPULSION */
 181             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 182             vvdw6            = c6_00*rinvsix;
 183             br               = cexp2_00*r00;
 184             vvdwexp          = cexp1_00*exp(-br);
 185             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 186             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 187
 188             /* Update potential sums from outer loop */
 189             velecsum        += velec;
 190             vvdwsum         += vvdw;
 191
 192             fscal            = felec+fvdw;
 193
 194             /* Calculate temporary vectorial force */
 195             tx               = fscal*dx00;
 196             ty               = fscal*dy00;
 197             tz               = fscal*dz00;
 198
 199             /* Update vectorial force */
 200             fix0            += tx;
 201             fiy0            += ty;
 202             fiz0            += tz;
 203             f[j_coord_offset+DIM*0+XX] -= tx;
 204             f[j_coord_offset+DIM*0+YY] -= ty;
 205             f[j_coord_offset+DIM*0+ZZ] -= tz;
 206
 207             /* Inner loop uses 79 flops */
 208         }
 209         /* End of innermost loop */
 210
 211         tx = ty = tz = 0;
 212         f[i_coord_offset+DIM*0+XX] += fix0;
 213         f[i_coord_offset+DIM*0+YY] += fiy0;
 214         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 215         tx                         += fix0;
 216         ty                         += fiy0;
 217         tz                         += fiz0;
 218         fshift[i_shift_offset+XX]  += tx;
 219         fshift[i_shift_offset+YY]  += ty;
 220         fshift[i_shift_offset+ZZ]  += tz;
 221
 222         ggid                        = gid[iidx];
 223         /* Update potential energies */
 224         kernel_data->energygrp_elec[ggid] += velecsum;
 225         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 226
 227         /* Increment number of inner iterations */
 228         inneriter                  += j_index_end - j_index_start;
 229
 230         /* Outer loop uses 15 flops */
 231     }
 232
 233     /* Increment number of outer iterations */
 234     outeriter        += nri;
 235
 236     /* Update outer/inner flops */
 237
 238     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*79);
 239 }
 240 /*
 241  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomP1P1_F_c
 242  * Electrostatics interaction: Ewald
 243  * VdW interaction:            Buckingham
 244  * Geometry:                   Particle-Particle
 245  * Calculate force/pot:        Force
 246  */
 247 void
 248 nb_kernel_ElecEw_VdwBham_GeomP1P1_F_c
 249                     (t_nblist * gmx_restrict                nlist,
 250                      rvec * gmx_restrict                    xx,
 251                      rvec * gmx_restrict                    ff,
 252                      t_forcerec * gmx_restrict              fr,
 253                      t_mdatoms * gmx_restrict               mdatoms,
 254                      nb_kernel_data_t * gmx_restrict        kernel_data,
 255                      t_nrnb * gmx_restrict                  nrnb)
 256 {
 257     int              i_shift_offset,i_coord_offset,j_coord_offset;
 258     int              j_index_start,j_index_end;
 259     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 260     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 261     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 262     real             *shiftvec,*fshift,*x,*f;
 263     int              vdwioffset0;
 264     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 265     int              vdwjidx0;
 266     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 267     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 268     real             velec,felec,velecsum,facel,crf,krf,krf2;
 269     real             *charge;
 270     int              nvdwtype;
 271     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 272     int              *vdwtype;
 273     real             *vdwparam;
 274     int              ewitab;
 275     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 276     real             *ewtab;
 277
 278     x                = xx[0];
 279     f                = ff[0];
 280
 281     nri              = nlist->nri;
 282     iinr             = nlist->iinr;
 283     jindex           = nlist->jindex;
 284     jjnr             = nlist->jjnr;
 285     shiftidx         = nlist->shift;
 286     gid              = nlist->gid;
 287     shiftvec         = fr->shift_vec[0];
 288     fshift           = fr->fshift[0];
 289     facel            = fr->epsfac;
 290     charge           = mdatoms->chargeA;
 291     nvdwtype         = fr->ntype;
 292     vdwparam         = fr->nbfp;
 293     vdwtype          = mdatoms->typeA;
 294
 295     sh_ewald         = fr->ic->sh_ewald;
 296     ewtab            = fr->ic->tabq_coul_F;
 297     ewtabscale       = fr->ic->tabq_scale;
 298     ewtabhalfspace   = 0.5/ewtabscale;
 299
 300     outeriter        = 0;
 301     inneriter        = 0;
 302
 303     /* Start outer loop over neighborlists */
 304     for(iidx=0; iidx<nri; iidx++)
 305     {
 306         /* Load shift vector for this list */
 307         i_shift_offset   = DIM*shiftidx[iidx];
 308         shX              = shiftvec[i_shift_offset+XX];
 309         shY              = shiftvec[i_shift_offset+YY];
 310         shZ              = shiftvec[i_shift_offset+ZZ];
 311
 312         /* Load limits for loop over neighbors */
 313         j_index_start    = jindex[iidx];
 314         j_index_end      = jindex[iidx+1];
 315
 316         /* Get outer coordinate index */
 317         inr              = iinr[iidx];
 318         i_coord_offset   = DIM*inr;
 319
 320         /* Load i particle coords and add shift vector */
 321         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 322         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 323         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 324
 325         fix0             = 0.0;
 326         fiy0             = 0.0;
 327         fiz0             = 0.0;
 328
 329         /* Load parameters for i particles */
 330         iq0              = facel*charge[inr+0];
 331         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 332
 333         /* Start inner kernel loop */
 334         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 335         {
 336             /* Get j neighbor index, and coordinate index */
 337             jnr              = jjnr[jidx];
 338             j_coord_offset   = DIM*jnr;
 339
 340             /* load j atom coordinates */
 341             jx0              = x[j_coord_offset+DIM*0+XX];
 342             jy0              = x[j_coord_offset+DIM*0+YY];
 343             jz0              = x[j_coord_offset+DIM*0+ZZ];
 344
 345             /* Calculate displacement vector */
 346             dx00             = ix0 - jx0;
 347             dy00             = iy0 - jy0;
 348             dz00             = iz0 - jz0;
 349
 350             /* Calculate squared distance and things based on it */
 351             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 352
 353             rinv00           = gmx_invsqrt(rsq00);
 354
 355             rinvsq00         = rinv00*rinv00;
 356
 357             /* Load parameters for j particles */
 358             jq0              = charge[jnr+0];
 359             vdwjidx0         = 3*vdwtype[jnr+0];
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             r00              = rsq00*rinv00;
 366
 367             qq00             = iq0*jq0;
 368             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 369             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 370             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 371
 372             /* EWALD ELECTROSTATICS */
 373
 374             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 375             ewrt             = r00*ewtabscale;
 376             ewitab           = ewrt;
 377             eweps            = ewrt-ewitab;
 378             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 379             felec            = qq00*rinv00*(rinvsq00-felec);
 380
 381             /* BUCKINGHAM DISPERSION/REPULSION */
 382             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 383             vvdw6            = c6_00*rinvsix;
 384             br               = cexp2_00*r00;
 385             vvdwexp          = cexp1_00*exp(-br);
 386             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 387
 388             fscal            = felec+fvdw;
 389
 390             /* Calculate temporary vectorial force */
 391             tx               = fscal*dx00;
 392             ty               = fscal*dy00;
 393             tz               = fscal*dz00;
 394
 395             /* Update vectorial force */
 396             fix0            += tx;
 397             fiy0            += ty;
 398             fiz0            += tz;
 399             f[j_coord_offset+DIM*0+XX] -= tx;
 400             f[j_coord_offset+DIM*0+YY] -= ty;
 401             f[j_coord_offset+DIM*0+ZZ] -= tz;
 402
 403             /* Inner loop uses 69 flops */
 404         }
 405         /* End of innermost loop */
 406
 407         tx = ty = tz = 0;
 408         f[i_coord_offset+DIM*0+XX] += fix0;
 409         f[i_coord_offset+DIM*0+YY] += fiy0;
 410         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 411         tx                         += fix0;
 412         ty                         += fiy0;
 413         tz                         += fiz0;
 414         fshift[i_shift_offset+XX]  += tx;
 415         fshift[i_shift_offset+YY]  += ty;
 416         fshift[i_shift_offset+ZZ]  += tz;
 417
 418         /* Increment number of inner iterations */
 419         inneriter                  += j_index_end - j_index_start;
 420
 421         /* Outer loop uses 13 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_F,outeriter*13 + inneriter*69);
 430 }