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lammps/src/USER-CUDA/pair_tersoff_cuda.cpp
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pair_tersoff_cuda.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "pair_tersoff_cuda.h"
#include "cuda_data.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "cuda_neigh_list.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "memory.h"
#include "error.h"
#include "cuda.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairTersoffCuda::PairTersoffCuda(LAMMPS *lmp) : PairTersoff(lmp)
{
cuda = lmp->cuda;
if(cuda == NULL)
error->all(FLERR,"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
allocated2 = false;
params_f = NULL;
cuda->setSystemParams();
cuda->shared_data.pair.cudable_force = 1;
cuda->shared_data.pair.override_block_per_atom = 0;
cuda->shared_data.pair.neighall = true;
init = false;
iszbl = false;
}
/* ----------------------------------------------------------------------
remember pointer to arrays in cuda shared data
------------------------------------------------------------------------- */
void PairTersoffCuda::allocate()
{
if(! allocated) PairTersoff::allocate();
if(! allocated2)
{
allocated2 = true;
cuda->shared_data.pair.cutsq = cutsq;
cuda->shared_data.pair.special_lj = force->special_lj;
cuda->shared_data.pair.special_coul = force->special_coul;
}
}
/* ---------------------------------------------------------------------- */
void PairTersoffCuda::compute(int eflag, int vflag)
{
if(!init) {Cuda_PairTersoffCuda_Init(&cuda->shared_data,params_f,map, &elem2param[0][0][0],nelements,iszbl); init=true;}
if (eflag || vflag) ev_setup(eflag,vflag);
if(eflag) cuda->cu_eng_vdwl->upload();
if(vflag) cuda->cu_virial->upload();
Cuda_PairTersoffCuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom);//,&elem2param[0][0][0],map
if(not cuda->shared_data.pair.collect_forces_later)
{
if(eflag) cuda->cu_eng_vdwl->download();
if(vflag) cuda->cu_virial->download();
}
}
/* ---------------------------------------------------------------------- */
void PairTersoffCuda::settings(int narg, char **arg)
{
PairTersoff::settings(narg, arg);
}
/* ---------------------------------------------------------------------- */
void PairTersoffCuda::coeff(int narg, char **arg)
{
PairTersoff::coeff(narg, arg);
allocate();
params_f = (Param_Float *) memory->srealloc(params_f,maxparam*sizeof(Param_Float),
"pair:params_f");
for(int i=0;i<maxparam;i++)
{
params_f[i].lam1 = params[i].lam1;
params_f[i].lam2 = params[i].lam2;
params_f[i].lam3 = params[i].lam3;
params_f[i].c = params[i].c;
params_f[i].d = params[i].d;
params_f[i].h = params[i].h;
params_f[i].gamma = params[i].gamma;
params_f[i].powerm = params[i].powerm;
params_f[i].powern = params[i].powern;
params_f[i].beta = params[i].beta;
params_f[i].biga = params[i].biga;
params_f[i].bigb = params[i].bigb;
params_f[i].bigd = params[i].bigd;
params_f[i].bigr = params[i].bigr;
params_f[i].cut = params[i].cut;
params_f[i].cutsq = params[i].cutsq;
params_f[i].c1 = params[i].c1;
params_f[i].c2 = params[i].c2;
params_f[i].c3 = params[i].c3;
params_f[i].c4 = params[i].c4;
params_f[i].ielement = params[i].ielement;
params_f[i].jelement = params[i].jelement;
params_f[i].kelement = params[i].kelement;
params_f[i].powermint = params[i].powermint;
}
cuda->shared_data.pair.cut_global = cutmax;
}
void PairTersoffCuda::init_style()
{
MYDBG(printf("# CUDA PairTersoffCuda::init_style start\n"); )
int irequest;
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
neighbor->requests[irequest]->ghost = 1;
MYDBG(printf("# CUDA PairTersoffCuda::init_style end\n"); )
}
void PairTersoffCuda::init_list(int id, NeighList *ptr)
{
MYDBG(printf("# CUDA PairTersoffCuda::init_list\n");)
PairTersoff::init_list(id, ptr);
// right now we can only handle verlet (id 0), not respa
if(id == 0) cuda_neigh_list = cuda->registerNeighborList(ptr);
// see Neighbor::init() for details on lammps lists' logic
MYDBG(printf("# CUDA PairTersoffCuda::init_list end\n");)
cu_params_f = (Param_Float*) CudaWrapper_AllocCudaData(sizeof(Param_Float)*maxparam);
CudaWrapper_UploadCudaData((void*) params_f,(void*) cu_params_f,sizeof(Param_Float)*maxparam);
cu_elem2param = new cCudaData<int, int, xyz > ((int*) elem2param, nelements,nelements,nelements);
cu_elem2param->upload();
cu_map = new cCudaData<int, int, x > ( map,atom->ntypes+1 );
cu_map->upload();
}
void PairTersoffCuda::ev_setup(int eflag, int vflag)
{
int maxeatomold=maxeatom;
PairTersoff::ev_setup(eflag,vflag);
if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
}
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