208 lines
7.2 KiB
C++
208 lines
7.2 KiB
C++
/* ----------------------------------------------------------------------
|
|
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_sw_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;
|
|
|
|
|
|
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
PairSWCuda::PairSWCuda(LAMMPS *lmp) : PairSW(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;
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
remember pointer to arrays in cuda shared data
|
|
------------------------------------------------------------------------- */
|
|
|
|
void PairSWCuda::allocate()
|
|
{
|
|
if(! allocated) PairSW::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 PairSWCuda::compute(int eflag, int vflag)
|
|
{
|
|
if(!init) {Cuda_PairSWCuda_Init(&cuda->shared_data,params_f,map, &elem2param[0][0][0],nelements); init=true;}
|
|
if (eflag || vflag) ev_setup(eflag,vflag);
|
|
if(eflag) cuda->cu_eng_vdwl->upload();
|
|
if(vflag) cuda->cu_virial->upload();
|
|
|
|
Cuda_PairSWCuda(& 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 PairSWCuda::settings(int narg, char **arg)
|
|
{
|
|
PairSW::settings(narg, arg);
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void PairSWCuda::coeff(int narg, char **arg)
|
|
{
|
|
PairSW::coeff(narg, arg);
|
|
allocate();
|
|
params_f = (ParamSW_Float *) memory->srealloc(params_f,maxparam*sizeof(ParamSW_Float),
|
|
"pair:params_f");
|
|
for(int i=0;i<maxparam;i++)
|
|
{
|
|
printf("%e %e\n",params[i].cut,params[i].cutsq);
|
|
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].c5 = params[i].c5;
|
|
params_f[i].c6 = params[i].c6;
|
|
params_f[i].ielement = params[i].ielement;
|
|
params_f[i].jelement = params[i].jelement;
|
|
params_f[i].kelement = params[i].kelement;
|
|
params_f[i].epsilon = params[i].epsilon;
|
|
params_f[i].sigma = params[i].sigma;
|
|
params_f[i].littlea = params[i].littlea;
|
|
params_f[i].lambda = params[i].lambda;
|
|
params_f[i].costheta = params[i].costheta;
|
|
params_f[i].tol = params[i].tol;
|
|
params_f[i].sigma_gamma = params[i].sigma_gamma;
|
|
params_f[i].lambda_epsilon = params[i].lambda_epsilon;
|
|
params_f[i].lambda_epsilon2 = params[i].lambda_epsilon2;
|
|
params_f[i].gamma = params[i].gamma;
|
|
|
|
params_f[i].biga = params[i].biga;
|
|
params_f[i].bigb = params[i].bigb;
|
|
params_f[i].gamma = params[i].gamma;
|
|
params_f[i].powerp = params[i].powerp;
|
|
params_f[i].powerq = params[i].powerq;
|
|
}
|
|
cuda->shared_data.pair.cut_global = cutmax;
|
|
}
|
|
|
|
void PairSWCuda::init_style()
|
|
{
|
|
MYDBG(printf("# CUDA PairSWCuda::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 PairSWCuda::init_style end\n"); )
|
|
}
|
|
|
|
void PairSWCuda::init_list(int id, NeighList *ptr)
|
|
{
|
|
MYDBG(printf("# CUDA PairSWCuda::init_list\n");)
|
|
PairSW::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 PairSWCuda::init_list end\n");)
|
|
cu_params_f = (ParamSW_Float*) CudaWrapper_AllocCudaData(sizeof(ParamSW_Float)*maxparam);
|
|
CudaWrapper_UploadCudaData((void*) params_f,(void*) cu_params_f,sizeof(ParamSW_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 PairSWCuda::ev_setup(int eflag, int vflag)
|
|
{
|
|
int maxeatomold=maxeatom;
|
|
PairSW::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 );}
|
|
}
|