src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJSh_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,
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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 "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_c
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJSh_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      = 2*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             rinvsq00         = 1.0/rsq00;
 159
 160             /* Load parameters for j particles */
 161             vdwjidx0         = 2*vdwtype[jnr+0];
 162
 163             /**************************
 164              * CALCULATE INTERACTIONS *
 165              **************************/
 166
 167             if (rsq00<rcutoff2)
 168             {
 169
 170             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 171             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 172
 173             /* LENNARD-JONES DISPERSION/REPULSION */
 174
 175             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 176             vvdw6            = c6_00*rinvsix;
 177             vvdw12           = c12_00*rinvsix*rinvsix;
 178             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 179             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 180
 181             /* Update potential sums from outer loop */
 182             vvdwsum         += vvdw;
 183
 184             fscal            = fvdw;
 185
 186             /* Calculate temporary vectorial force */
 187             tx               = fscal*dx00;
 188             ty               = fscal*dy00;
 189             tz               = fscal*dz00;
 190
 191             /* Update vectorial force */
 192             fix0            += tx;
 193             fiy0            += ty;
 194             fiz0            += tz;
 195             f[j_coord_offset+DIM*0+XX] -= tx;
 196             f[j_coord_offset+DIM*0+YY] -= ty;
 197             f[j_coord_offset+DIM*0+ZZ] -= tz;
 198
 199             }
 200
 201             /* Inner loop uses 37 flops */
 202         }
 203         /* End of innermost loop */
 204
 205         tx = ty = tz = 0;
 206         f[i_coord_offset+DIM*0+XX] += fix0;
 207         f[i_coord_offset+DIM*0+YY] += fiy0;
 208         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 209         tx                         += fix0;
 210         ty                         += fiy0;
 211         tz                         += fiz0;
 212         fshift[i_shift_offset+XX]  += tx;
 213         fshift[i_shift_offset+YY]  += ty;
 214         fshift[i_shift_offset+ZZ]  += tz;
 215
 216         ggid                        = gid[iidx];
 217         /* Update potential energies */
 218         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 219
 220         /* Increment number of inner iterations */
 221         inneriter                  += j_index_end - j_index_start;
 222
 223         /* Outer loop uses 13 flops */
 224     }
 225
 226     /* Increment number of outer iterations */
 227     outeriter        += nri;
 228
 229     /* Update outer/inner flops */
 230
 231     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*37);
 232 }
 233 /*
 234  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
 235  * Electrostatics interaction: None
 236  * VdW interaction:            LennardJones
 237  * Geometry:                   Particle-Particle
 238  * Calculate force/pot:        Force
 239  */
 240 void
 241 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
 242                     (t_nblist                    * gmx_restrict       nlist,
 243                      rvec                        * gmx_restrict          xx,
 244                      rvec                        * gmx_restrict          ff,
 245                      t_forcerec                  * gmx_restrict          fr,
 246                      t_mdatoms                   * gmx_restrict     mdatoms,
 247                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 248                      t_nrnb                      * gmx_restrict        nrnb)
 249 {
 250     int              i_shift_offset,i_coord_offset,j_coord_offset;
 251     int              j_index_start,j_index_end;
 252     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 253     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 254     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 255     real             *shiftvec,*fshift,*x,*f;
 256     int              vdwioffset0;
 257     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 258     int              vdwjidx0;
 259     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 260     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 261     int              nvdwtype;
 262     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 263     int              *vdwtype;
 264     real             *vdwparam;
 265
 266     x                = xx[0];
 267     f                = ff[0];
 268
 269     nri              = nlist->nri;
 270     iinr             = nlist->iinr;
 271     jindex           = nlist->jindex;
 272     jjnr             = nlist->jjnr;
 273     shiftidx         = nlist->shift;
 274     gid              = nlist->gid;
 275     shiftvec         = fr->shift_vec[0];
 276     fshift           = fr->fshift[0];
 277     nvdwtype         = fr->ntype;
 278     vdwparam         = fr->nbfp;
 279     vdwtype          = mdatoms->typeA;
 280
 281     rcutoff          = fr->rvdw;
 282     rcutoff2         = rcutoff*rcutoff;
 283
 284     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 285     rvdw             = fr->rvdw;
 286
 287     outeriter        = 0;
 288     inneriter        = 0;
 289
 290     /* Start outer loop over neighborlists */
 291     for(iidx=0; iidx<nri; iidx++)
 292     {
 293         /* Load shift vector for this list */
 294         i_shift_offset   = DIM*shiftidx[iidx];
 295         shX              = shiftvec[i_shift_offset+XX];
 296         shY              = shiftvec[i_shift_offset+YY];
 297         shZ              = shiftvec[i_shift_offset+ZZ];
 298
 299         /* Load limits for loop over neighbors */
 300         j_index_start    = jindex[iidx];
 301         j_index_end      = jindex[iidx+1];
 302
 303         /* Get outer coordinate index */
 304         inr              = iinr[iidx];
 305         i_coord_offset   = DIM*inr;
 306
 307         /* Load i particle coords and add shift vector */
 308         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 309         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 310         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 311
 312         fix0             = 0.0;
 313         fiy0             = 0.0;
 314         fiz0             = 0.0;
 315
 316         /* Load parameters for i particles */
 317         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 318
 319         /* Start inner kernel loop */
 320         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 321         {
 322             /* Get j neighbor index, and coordinate index */
 323             jnr              = jjnr[jidx];
 324             j_coord_offset   = DIM*jnr;
 325
 326             /* load j atom coordinates */
 327             jx0              = x[j_coord_offset+DIM*0+XX];
 328             jy0              = x[j_coord_offset+DIM*0+YY];
 329             jz0              = x[j_coord_offset+DIM*0+ZZ];
 330
 331             /* Calculate displacement vector */
 332             dx00             = ix0 - jx0;
 333             dy00             = iy0 - jy0;
 334             dz00             = iz0 - jz0;
 335
 336             /* Calculate squared distance and things based on it */
 337             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 338
 339             rinvsq00         = 1.0/rsq00;
 340
 341             /* Load parameters for j particles */
 342             vdwjidx0         = 2*vdwtype[jnr+0];
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             if (rsq00<rcutoff2)
 349             {
 350
 351             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 352             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 353
 354             /* LENNARD-JONES DISPERSION/REPULSION */
 355
 356             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 357             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 358
 359             fscal            = fvdw;
 360
 361             /* Calculate temporary vectorial force */
 362             tx               = fscal*dx00;
 363             ty               = fscal*dy00;
 364             tz               = fscal*dz00;
 365
 366             /* Update vectorial force */
 367             fix0            += tx;
 368             fiy0            += ty;
 369             fiz0            += tz;
 370             f[j_coord_offset+DIM*0+XX] -= tx;
 371             f[j_coord_offset+DIM*0+YY] -= ty;
 372             f[j_coord_offset+DIM*0+ZZ] -= tz;
 373
 374             }
 375
 376             /* Inner loop uses 27 flops */
 377         }
 378         /* End of innermost loop */
 379
 380         tx = ty = tz = 0;
 381         f[i_coord_offset+DIM*0+XX] += fix0;
 382         f[i_coord_offset+DIM*0+YY] += fiy0;
 383         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 384         tx                         += fix0;
 385         ty                         += fiy0;
 386         tz                         += fiz0;
 387         fshift[i_shift_offset+XX]  += tx;
 388         fshift[i_shift_offset+YY]  += ty;
 389         fshift[i_shift_offset+ZZ]  += tz;
 390
 391         /* Increment number of inner iterations */
 392         inneriter                  += j_index_end - j_index_start;
 393
 394         /* Outer loop uses 12 flops */
 395     }
 396
 397     /* Increment number of outer iterations */
 398     outeriter        += nri;
 399
 400     /* Update outer/inner flops */
 401
 402     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);
 403 }