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lammps/src/USER-CUDA/pair_eam_cuda.cpp
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pair_eam_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_eam_cuda.h"
#include "pair_eam_cuda_cu.h"
#include "pair_virial_compute_cu.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 "user_cuda.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairEAMCuda::PairEAMCuda(LAMMPS* lmp) : PairEAM(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;
cuda->shared_data.pair.cudable_force = 1;
cuda->shared_data.pair.override_block_per_atom = 0;
cuda->setSystemParams();
cu_rho = NULL;
cu_fp = NULL;
cu_frho_spline = NULL;
cu_z2r_spline = NULL;
cu_rhor_spline = NULL;
}
/* ----------------------------------------------------------------------
remember pointer to arrays in cuda shared data
------------------------------------------------------------------------- */
void PairEAMCuda::allocate()
{
if(! allocated) PairEAM::allocate();
cuda->shared_data.pair.cutsq = cutsq;
cuda->shared_data.pair.cut_global = (F_CFLOAT) cutforcesq;
}
/* ---------------------------------------------------------------------- */
void PairEAMCuda::compute(int eflag, int vflag)
{
cuda->shared_data.pair.cut_global = (F_CFLOAT) cutforcesq;
cuda->shared_data.pair.use_block_per_atom = 0;
cuda->shared_data.pair.collect_forces_later = 0;
if(atom->nmax > nmax || cuda->finished_setup == false) {
memory->destroy(rho);
memory->destroy(fp);
nmax = atom->nmax;
memory->create(rho, nmax, "pair:rho");
memory->create(fp, nmax, "pair:fp");
delete cu_rho;
delete cu_fp;
cu_rho = new cCudaData<double, F_CFLOAT, x> (rho, atom->nmax);
cu_fp = new cCudaData<double, F_CFLOAT, x> (fp, atom->nmax);
Cuda_PairEAMCuda_Init(&cuda->shared_data, rdr, rdrho, nfrho, nrhor, nr, nrho, nz2r,
cu_frho_spline->dev_data(), cu_rhor_spline->dev_data(), cu_z2r_spline->dev_data(),
cu_rho->dev_data(), cu_fp->dev_data(), type2frho, type2z2r, type2rhor);
}
if(eflag || vflag) ev_setup(eflag, vflag);
if(eflag) cuda->cu_eng_vdwl->upload();
if(vflag) cuda->cu_virial->upload();
Cuda_PairEAM1Cuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom);
comm->forward_comm_pair(this);
Cuda_PairEAM2Cuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom);
if(eflag) cuda->cu_eng_vdwl->download();
if(vflag) cuda->cu_virial->download();
}
/* ---------------------------------------------------------------------- */
void PairEAMCuda::settings(int narg, char** arg)
{
PairEAM::settings(narg, arg);
cuda->shared_data.pair.cut_global = (F_CFLOAT) cutforcesq;
}
/* ---------------------------------------------------------------------- */
void PairEAMCuda::coeff(int narg, char** arg)
{
PairEAM::coeff(narg, arg);
allocate();
}
void PairEAMCuda::init_style()
{
MYDBG(printf("# CUDA PairEAMCuda::init_style start\n");)
// request regular or rRESPA neighbor lists
file2array();
array2spline();
int irequest;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
delete cu_rhor_spline;
delete cu_z2r_spline;
delete cu_frho_spline;
cu_rhor_spline = new cCudaData<double, F_CFLOAT, xyz>((double*)rhor_spline, nrhor, nr + 1, EAM_COEFF_LENGTH);
cu_z2r_spline = new cCudaData<double, F_CFLOAT, xyz>((double*)z2r_spline, nz2r, nr + 1, EAM_COEFF_LENGTH);
cu_frho_spline = new cCudaData<double, F_CFLOAT, xyz>((double*)frho_spline, nfrho, nrho + 1, EAM_COEFF_LENGTH);
cu_rhor_spline->upload();
cu_z2r_spline->upload();
cu_frho_spline->upload();
MYDBG(printf("# CUDA PairEAMCuda::init_style end\n");)
}
void PairEAMCuda::init_list(int id, NeighList* ptr)
{
MYDBG(printf("# CUDA PairEAMCuda::init_list\n");)
PairEAM::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 PairEAMCuda::init_list end\n");)
}
void PairEAMCuda::array2spline()
{
rdr = 1.0 / dr;
rdrho = 1.0 / drho;
memory->destroy(frho_spline);
memory->destroy(rhor_spline);
memory->destroy(z2r_spline);
memory->create(frho_spline, nfrho, nrho + 1, 8, "pair:frho");
memory->create(rhor_spline, nrhor, nr + 1, 8, "pair:rhor");
memory->create(z2r_spline, nz2r, nr + 1, 8, "pair:z2r");
for(int i = 0; i < nfrho; i++) {
interpolate(nrho, drho, frho[i], frho_spline[i]);
for(int j = 0; j < nrho + 1; j++)
frho_spline[i][j][7] = frho_spline[i][j][3];
}
for(int i = 0; i < nrhor; i++) {
interpolate(nr, dr, rhor[i], rhor_spline[i]);
for(int j = 0; j < nr + 1; j++)
rhor_spline[i][j][7] = rhor_spline[i][j][3];
}
for(int i = 0; i < nz2r; i++) {
interpolate(nr, dr, z2r[i], z2r_spline[i]);
for(int j = 0; j < nr + 1; j++)
z2r_spline[i][j][7] = z2r_spline[i][j][3];
}
}
/* ---------------------------------------------------------------------- */
int PairEAMCuda::pack_forward_comm(int n, int* iswap, double* buf,
int pbc_flag, int* pbc)
{
Cuda_PairEAMCuda_PackComm(&cuda->shared_data, n, *iswap, buf);
if(sizeof(F_CFLOAT) < sizeof(double)) return n;
else return n;
}
/* ---------------------------------------------------------------------- */
void PairEAMCuda::unpack_forward_comm(int n, int first, double* buf)
{
Cuda_PairEAMCuda_UnpackComm(&cuda->shared_data, n, first, buf, cu_fp->dev_data());
}
void PairEAMCuda::ev_setup(int eflag, int vflag)
{
int maxeatomold = maxeatom;
PairEAM::ev_setup(eflag, vflag);
if(eflag_atom && atom->nmax > maxeatomold) {
delete cuda->cu_eatom;
cuda->cu_eatom = new cCudaData<double, ENERGY_CFLOAT, 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_CFLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6);
}
}
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