src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBham_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBham_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_VdwBham_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     outeriter        = 0;
  98     inneriter        = 0;
  99
 100     /* Start outer loop over neighborlists */
 101     for(iidx=0; iidx<nri; iidx++)
 102     {
 103         /* Load shift vector for this list */
 104         i_shift_offset   = DIM*shiftidx[iidx];
 105         shX              = shiftvec[i_shift_offset+XX];
 106         shY              = shiftvec[i_shift_offset+YY];
 107         shZ              = shiftvec[i_shift_offset+ZZ];
 108
 109         /* Load limits for loop over neighbors */
 110         j_index_start    = jindex[iidx];
 111         j_index_end      = jindex[iidx+1];
 112
 113         /* Get outer coordinate index */
 114         inr              = iinr[iidx];
 115         i_coord_offset   = DIM*inr;
 116
 117         /* Load i particle coords and add shift vector */
 118         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 119         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 120         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 121
 122         fix0             = 0.0;
 123         fiy0             = 0.0;
 124         fiz0             = 0.0;
 125
 126         /* Load parameters for i particles */
 127         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 128
 129         /* Reset potential sums */
 130         vvdwsum          = 0.0;
 131
 132         /* Start inner kernel loop */
 133         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 134         {
 135             /* Get j neighbor index, and coordinate index */
 136             jnr              = jjnr[jidx];
 137             j_coord_offset   = DIM*jnr;
 138
 139             /* load j atom coordinates */
 140             jx0              = x[j_coord_offset+DIM*0+XX];
 141             jy0              = x[j_coord_offset+DIM*0+YY];
 142             jz0              = x[j_coord_offset+DIM*0+ZZ];
 143
 144             /* Calculate displacement vector */
 145             dx00             = ix0 - jx0;
 146             dy00             = iy0 - jy0;
 147             dz00             = iz0 - jz0;
 148
 149             /* Calculate squared distance and things based on it */
 150             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 151
 152             rinv00           = gmx_invsqrt(rsq00);
 153
 154             rinvsq00         = rinv00*rinv00;
 155
 156             /* Load parameters for j particles */
 157             vdwjidx0         = 3*vdwtype[jnr+0];
 158
 159             /**************************
 160              * CALCULATE INTERACTIONS *
 161              **************************/
 162
 163             r00              = rsq00*rinv00;
 164
 165             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 166             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 167             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 168
 169             /* BUCKINGHAM DISPERSION/REPULSION */
 170             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 171             vvdw6            = c6_00*rinvsix;
 172             br               = cexp2_00*r00;
 173             vvdwexp          = cexp1_00*exp(-br);
 174             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 175             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 176
 177             /* Update potential sums from outer loop */
 178             vvdwsum         += vvdw;
 179
 180             fscal            = fvdw;
 181
 182             /* Calculate temporary vectorial force */
 183             tx               = fscal*dx00;
 184             ty               = fscal*dy00;
 185             tz               = fscal*dz00;
 186
 187             /* Update vectorial force */
 188             fix0            += tx;
 189             fiy0            += ty;
 190             fiz0            += tz;
 191             f[j_coord_offset+DIM*0+XX] -= tx;
 192             f[j_coord_offset+DIM*0+YY] -= ty;
 193             f[j_coord_offset+DIM*0+ZZ] -= tz;
 194
 195             /* Inner loop uses 61 flops */
 196         }
 197         /* End of innermost loop */
 198
 199         tx = ty = tz = 0;
 200         f[i_coord_offset+DIM*0+XX] += fix0;
 201         f[i_coord_offset+DIM*0+YY] += fiy0;
 202         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 203         tx                         += fix0;
 204         ty                         += fiy0;
 205         tz                         += fiz0;
 206         fshift[i_shift_offset+XX]  += tx;
 207         fshift[i_shift_offset+YY]  += ty;
 208         fshift[i_shift_offset+ZZ]  += tz;
 209
 210         ggid                        = gid[iidx];
 211         /* Update potential energies */
 212         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 213
 214         /* Increment number of inner iterations */
 215         inneriter                  += j_index_end - j_index_start;
 216
 217         /* Outer loop uses 13 flops */
 218     }
 219
 220     /* Increment number of outer iterations */
 221     outeriter        += nri;
 222
 223     /* Update outer/inner flops */
 224
 225     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*61);
 226 }
 227 /*
 228  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
 229  * Electrostatics interaction: None
 230  * VdW interaction:            Buckingham
 231  * Geometry:                   Particle-Particle
 232  * Calculate force/pot:        Force
 233  */
 234 void
 235 nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
 236                     (t_nblist                    * gmx_restrict       nlist,
 237                      rvec                        * gmx_restrict          xx,
 238                      rvec                        * gmx_restrict          ff,
 239                      t_forcerec                  * gmx_restrict          fr,
 240                      t_mdatoms                   * gmx_restrict     mdatoms,
 241                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 242                      t_nrnb                      * gmx_restrict        nrnb)
 243 {
 244     int              i_shift_offset,i_coord_offset,j_coord_offset;
 245     int              j_index_start,j_index_end;
 246     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 247     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 248     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 249     real             *shiftvec,*fshift,*x,*f;
 250     int              vdwioffset0;
 251     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 252     int              vdwjidx0;
 253     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 254     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 255     int              nvdwtype;
 256     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 257     int              *vdwtype;
 258     real             *vdwparam;
 259
 260     x                = xx[0];
 261     f                = ff[0];
 262
 263     nri              = nlist->nri;
 264     iinr             = nlist->iinr;
 265     jindex           = nlist->jindex;
 266     jjnr             = nlist->jjnr;
 267     shiftidx         = nlist->shift;
 268     gid              = nlist->gid;
 269     shiftvec         = fr->shift_vec[0];
 270     fshift           = fr->fshift[0];
 271     nvdwtype         = fr->ntype;
 272     vdwparam         = fr->nbfp;
 273     vdwtype          = mdatoms->typeA;
 274
 275     outeriter        = 0;
 276     inneriter        = 0;
 277
 278     /* Start outer loop over neighborlists */
 279     for(iidx=0; iidx<nri; iidx++)
 280     {
 281         /* Load shift vector for this list */
 282         i_shift_offset   = DIM*shiftidx[iidx];
 283         shX              = shiftvec[i_shift_offset+XX];
 284         shY              = shiftvec[i_shift_offset+YY];
 285         shZ              = shiftvec[i_shift_offset+ZZ];
 286
 287         /* Load limits for loop over neighbors */
 288         j_index_start    = jindex[iidx];
 289         j_index_end      = jindex[iidx+1];
 290
 291         /* Get outer coordinate index */
 292         inr              = iinr[iidx];
 293         i_coord_offset   = DIM*inr;
 294
 295         /* Load i particle coords and add shift vector */
 296         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 297         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 298         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 299
 300         fix0             = 0.0;
 301         fiy0             = 0.0;
 302         fiz0             = 0.0;
 303
 304         /* Load parameters for i particles */
 305         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 306
 307         /* Start inner kernel loop */
 308         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 309         {
 310             /* Get j neighbor index, and coordinate index */
 311             jnr              = jjnr[jidx];
 312             j_coord_offset   = DIM*jnr;
 313
 314             /* load j atom coordinates */
 315             jx0              = x[j_coord_offset+DIM*0+XX];
 316             jy0              = x[j_coord_offset+DIM*0+YY];
 317             jz0              = x[j_coord_offset+DIM*0+ZZ];
 318
 319             /* Calculate displacement vector */
 320             dx00             = ix0 - jx0;
 321             dy00             = iy0 - jy0;
 322             dz00             = iz0 - jz0;
 323
 324             /* Calculate squared distance and things based on it */
 325             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 326
 327             rinv00           = gmx_invsqrt(rsq00);
 328
 329             rinvsq00         = rinv00*rinv00;
 330
 331             /* Load parameters for j particles */
 332             vdwjidx0         = 3*vdwtype[jnr+0];
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             r00              = rsq00*rinv00;
 339
 340             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 341             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 342             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 343
 344             /* BUCKINGHAM DISPERSION/REPULSION */
 345             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 346             vvdw6            = c6_00*rinvsix;
 347             br               = cexp2_00*r00;
 348             vvdwexp          = cexp1_00*exp(-br);
 349             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 350
 351             fscal            = fvdw;
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = fscal*dx00;
 355             ty               = fscal*dy00;
 356             tz               = fscal*dz00;
 357
 358             /* Update vectorial force */
 359             fix0            += tx;
 360             fiy0            += ty;
 361             fiz0            += tz;
 362             f[j_coord_offset+DIM*0+XX] -= tx;
 363             f[j_coord_offset+DIM*0+YY] -= ty;
 364             f[j_coord_offset+DIM*0+ZZ] -= tz;
 365
 366             /* Inner loop uses 58 flops */
 367         }
 368         /* End of innermost loop */
 369
 370         tx = ty = tz = 0;
 371         f[i_coord_offset+DIM*0+XX] += fix0;
 372         f[i_coord_offset+DIM*0+YY] += fiy0;
 373         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 374         tx                         += fix0;
 375         ty                         += fiy0;
 376         tz                         += fiz0;
 377         fshift[i_shift_offset+XX]  += tx;
 378         fshift[i_shift_offset+YY]  += ty;
 379         fshift[i_shift_offset+ZZ]  += tz;
 380
 381         /* Increment number of inner iterations */
 382         inneriter                  += j_index_end - j_index_start;
 383
 384         /* Outer loop uses 12 flops */
 385     }
 386
 387     /* Increment number of outer iterations */
 388     outeriter        += nri;
 389
 390     /* Update outer/inner flops */
 391
 392     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);
 393 }