src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_VF_c
  51  * Electrostatics interaction: None
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0;
  75     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  77     int              nvdwtype;
  78     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81
  82     x                = xx[0];
  83     f                = ff[0];
  84
  85     nri              = nlist->nri;
  86     iinr             = nlist->iinr;
  87     jindex           = nlist->jindex;
  88     jjnr             = nlist->jjnr;
  89     shiftidx         = nlist->shift;
  90     gid              = nlist->gid;
  91     shiftvec         = fr->shift_vec[0];
  92     fshift           = fr->fshift[0];
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     rcutoff          = fr->rvdw;
  98     rcutoff2         = rcutoff*rcutoff;
  99
 100     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 101     rvdw             = fr->rvdw;
 102
 103     outeriter        = 0;
 104     inneriter        = 0;
 105
 106     /* Start outer loop over neighborlists */
 107     for(iidx=0; iidx<nri; iidx++)
 108     {
 109         /* Load shift vector for this list */
 110         i_shift_offset   = DIM*shiftidx[iidx];
 111         shX              = shiftvec[i_shift_offset+XX];
 112         shY              = shiftvec[i_shift_offset+YY];
 113         shZ              = shiftvec[i_shift_offset+ZZ];
 114
 115         /* Load limits for loop over neighbors */
 116         j_index_start    = jindex[iidx];
 117         j_index_end      = jindex[iidx+1];
 118
 119         /* Get outer coordinate index */
 120         inr              = iinr[iidx];
 121         i_coord_offset   = DIM*inr;
 122
 123         /* Load i particle coords and add shift vector */
 124         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 125         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 126         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 127
 128         fix0             = 0.0;
 129         fiy0             = 0.0;
 130         fiz0             = 0.0;
 131
 132         /* Load parameters for i particles */
 133         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 134
 135         /* Reset potential sums */
 136         vvdwsum          = 0.0;
 137
 138         /* Start inner kernel loop */
 139         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 140         {
 141             /* Get j neighbor index, and coordinate index */
 142             jnr              = jjnr[jidx];
 143             j_coord_offset   = DIM*jnr;
 144
 145             /* load j atom coordinates */
 146             jx0              = x[j_coord_offset+DIM*0+XX];
 147             jy0              = x[j_coord_offset+DIM*0+YY];
 148             jz0              = x[j_coord_offset+DIM*0+ZZ];
 149
 150             /* Calculate displacement vector */
 151             dx00             = ix0 - jx0;
 152             dy00             = iy0 - jy0;
 153             dz00             = iz0 - jz0;
 154
 155             /* Calculate squared distance and things based on it */
 156             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 157
 158             rinv00           = gmx_invsqrt(rsq00);
 159
 160             rinvsq00         = rinv00*rinv00;
 161
 162             /* Load parameters for j particles */
 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             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 175             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 176             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 177
 178             /* BUCKINGHAM DISPERSION/REPULSION */
 179             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 180             vvdw6            = c6_00*rinvsix;
 181             br               = cexp2_00*r00;
 182             vvdwexp          = cexp1_00*exp(-br);
 183             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 184             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 185
 186             /* Update potential sums from outer loop */
 187             vvdwsum         += vvdw;
 188
 189             fscal            = fvdw;
 190
 191             /* Calculate temporary vectorial force */
 192             tx               = fscal*dx00;
 193             ty               = fscal*dy00;
 194             tz               = fscal*dz00;
 195
 196             /* Update vectorial force */
 197             fix0            += tx;
 198             fiy0            += ty;
 199             fiz0            += tz;
 200             f[j_coord_offset+DIM*0+XX] -= tx;
 201             f[j_coord_offset+DIM*0+YY] -= ty;
 202             f[j_coord_offset+DIM*0+ZZ] -= tz;
 203
 204             }
 205
 206             /* Inner loop uses 92 flops */
 207         }
 208         /* End of innermost loop */
 209
 210         tx = ty = tz = 0;
 211         f[i_coord_offset+DIM*0+XX] += fix0;
 212         f[i_coord_offset+DIM*0+YY] += fiy0;
 213         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 214         tx                         += fix0;
 215         ty                         += fiy0;
 216         tz                         += fiz0;
 217         fshift[i_shift_offset+XX]  += tx;
 218         fshift[i_shift_offset+YY]  += ty;
 219         fshift[i_shift_offset+ZZ]  += tz;
 220
 221         ggid                        = gid[iidx];
 222         /* Update potential energies */
 223         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 224
 225         /* Increment number of inner iterations */
 226         inneriter                  += j_index_end - j_index_start;
 227
 228         /* Outer loop uses 13 flops */
 229     }
 230
 231     /* Increment number of outer iterations */
 232     outeriter        += nri;
 233
 234     /* Update outer/inner flops */
 235
 236     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*92);
 237 }
 238 /*
 239  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
 240  * Electrostatics interaction: None
 241  * VdW interaction:            Buckingham
 242  * Geometry:                   Particle-Particle
 243  * Calculate force/pot:        Force
 244  */
 245 void
 246 nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
 247                     (t_nblist                    * gmx_restrict       nlist,
 248                      rvec                        * gmx_restrict          xx,
 249                      rvec                        * gmx_restrict          ff,
 250                      t_forcerec                  * gmx_restrict          fr,
 251                      t_mdatoms                   * gmx_restrict     mdatoms,
 252                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 253                      t_nrnb                      * gmx_restrict        nrnb)
 254 {
 255     int              i_shift_offset,i_coord_offset,j_coord_offset;
 256     int              j_index_start,j_index_end;
 257     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 258     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 259     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 260     real             *shiftvec,*fshift,*x,*f;
 261     int              vdwioffset0;
 262     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 263     int              vdwjidx0;
 264     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 265     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 266     int              nvdwtype;
 267     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 268     int              *vdwtype;
 269     real             *vdwparam;
 270
 271     x                = xx[0];
 272     f                = ff[0];
 273
 274     nri              = nlist->nri;
 275     iinr             = nlist->iinr;
 276     jindex           = nlist->jindex;
 277     jjnr             = nlist->jjnr;
 278     shiftidx         = nlist->shift;
 279     gid              = nlist->gid;
 280     shiftvec         = fr->shift_vec[0];
 281     fshift           = fr->fshift[0];
 282     nvdwtype         = fr->ntype;
 283     vdwparam         = fr->nbfp;
 284     vdwtype          = mdatoms->typeA;
 285
 286     rcutoff          = fr->rvdw;
 287     rcutoff2         = rcutoff*rcutoff;
 288
 289     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 290     rvdw             = fr->rvdw;
 291
 292     outeriter        = 0;
 293     inneriter        = 0;
 294
 295     /* Start outer loop over neighborlists */
 296     for(iidx=0; iidx<nri; iidx++)
 297     {
 298         /* Load shift vector for this list */
 299         i_shift_offset   = DIM*shiftidx[iidx];
 300         shX              = shiftvec[i_shift_offset+XX];
 301         shY              = shiftvec[i_shift_offset+YY];
 302         shZ              = shiftvec[i_shift_offset+ZZ];
 303
 304         /* Load limits for loop over neighbors */
 305         j_index_start    = jindex[iidx];
 306         j_index_end      = jindex[iidx+1];
 307
 308         /* Get outer coordinate index */
 309         inr              = iinr[iidx];
 310         i_coord_offset   = DIM*inr;
 311
 312         /* Load i particle coords and add shift vector */
 313         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 314         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 315         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 316
 317         fix0             = 0.0;
 318         fiy0             = 0.0;
 319         fiz0             = 0.0;
 320
 321         /* Load parameters for i particles */
 322         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 323
 324         /* Start inner kernel loop */
 325         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 326         {
 327             /* Get j neighbor index, and coordinate index */
 328             jnr              = jjnr[jidx];
 329             j_coord_offset   = DIM*jnr;
 330
 331             /* load j atom coordinates */
 332             jx0              = x[j_coord_offset+DIM*0+XX];
 333             jy0              = x[j_coord_offset+DIM*0+YY];
 334             jz0              = x[j_coord_offset+DIM*0+ZZ];
 335
 336             /* Calculate displacement vector */
 337             dx00             = ix0 - jx0;
 338             dy00             = iy0 - jy0;
 339             dz00             = iz0 - jz0;
 340
 341             /* Calculate squared distance and things based on it */
 342             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 343
 344             rinv00           = gmx_invsqrt(rsq00);
 345
 346             rinvsq00         = rinv00*rinv00;
 347
 348             /* Load parameters for j particles */
 349             vdwjidx0         = 3*vdwtype[jnr+0];
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             if (rsq00<rcutoff2)
 356             {
 357
 358             r00              = rsq00*rinv00;
 359
 360             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 361             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 362             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 363
 364             /* BUCKINGHAM DISPERSION/REPULSION */
 365             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 366             vvdw6            = c6_00*rinvsix;
 367             br               = cexp2_00*r00;
 368             vvdwexp          = cexp1_00*exp(-br);
 369             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 370
 371             fscal            = fvdw;
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = fscal*dx00;
 375             ty               = fscal*dy00;
 376             tz               = fscal*dz00;
 377
 378             /* Update vectorial force */
 379             fix0            += tx;
 380             fiy0            += ty;
 381             fiz0            += tz;
 382             f[j_coord_offset+DIM*0+XX] -= tx;
 383             f[j_coord_offset+DIM*0+YY] -= ty;
 384             f[j_coord_offset+DIM*0+ZZ] -= tz;
 385
 386             }
 387
 388             /* Inner loop uses 58 flops */
 389         }
 390         /* End of innermost loop */
 391
 392         tx = ty = tz = 0;
 393         f[i_coord_offset+DIM*0+XX] += fix0;
 394         f[i_coord_offset+DIM*0+YY] += fiy0;
 395         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 396         tx                         += fix0;
 397         ty                         += fiy0;
 398         tz                         += fiz0;
 399         fshift[i_shift_offset+XX]  += tx;
 400         fshift[i_shift_offset+YY]  += ty;
 401         fshift[i_shift_offset+ZZ]  += tz;
 402
 403         /* Increment number of inner iterations */
 404         inneriter                  += j_index_end - j_index_start;
 405
 406         /* Outer loop uses 12 flops */
 407     }
 408
 409     /* Increment number of outer iterations */
 410     outeriter        += nri;
 411
 412     /* Update outer/inner flops */
 413
 414     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);
 415 }