265 lines
8.0 KiB
C++
265 lines
8.0 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Paul Crozier (SNL)
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------------------------------------------------------------------------- */
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#include <cmath>
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#include <cstdio>
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#include <cstdlib>
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#include <cstring>
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#include "pair_eam_cuda.h"
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#include "pair_eam_cuda_cu.h"
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#include "pair_virial_compute_cu.h"
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#include "cuda_data.h"
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#include "atom.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "cuda_neigh_list.h"
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#include "update.h"
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#include "integrate.h"
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#include "respa.h"
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#include "memory.h"
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#include "error.h"
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#include "cuda.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairEAMCuda::PairEAMCuda(LAMMPS* lmp) : PairEAM(lmp)
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{
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cuda = lmp->cuda;
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if(cuda == NULL)
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error->all(FLERR, "You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
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allocated2 = false;
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cuda->shared_data.pair.cudable_force = 1;
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cuda->shared_data.pair.override_block_per_atom = 0;
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cuda->setSystemParams();
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cu_rho = NULL;
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cu_fp = NULL;
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cu_frho_spline = NULL;
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cu_z2r_spline = NULL;
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cu_rhor_spline = NULL;
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}
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/* ----------------------------------------------------------------------
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remember pointer to arrays in cuda shared data
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------------------------------------------------------------------------- */
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void PairEAMCuda::allocate()
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{
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if(! allocated) PairEAM::allocate();
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cuda->shared_data.pair.cutsq = cutsq;
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cuda->shared_data.pair.cut_global = (F_FLOAT) cutforcesq;
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}
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/* ---------------------------------------------------------------------- */
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void PairEAMCuda::compute(int eflag, int vflag)
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{
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cuda->shared_data.pair.cut_global = (F_FLOAT) cutforcesq;
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cuda->shared_data.pair.use_block_per_atom = 0;
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cuda->shared_data.pair.collect_forces_later = 0;
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if(atom->nmax > nmax || cuda->finished_setup == false) {
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memory->destroy(rho);
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memory->destroy(fp);
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nmax = atom->nmax;
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memory->create(rho, nmax, "pair:rho");
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memory->create(fp, nmax, "pair:fp");
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delete cu_rho;
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delete cu_fp;
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cu_rho = new cCudaData<double, F_FLOAT, x> (rho, atom->nmax);
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cu_fp = new cCudaData<double, F_FLOAT, x> (fp, atom->nmax);
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Cuda_PairEAMCuda_Init(&cuda->shared_data, rdr, rdrho, nfrho, nrhor, nr, nrho, nz2r,
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cu_frho_spline->dev_data(), cu_rhor_spline->dev_data(), cu_z2r_spline->dev_data(),
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cu_rho->dev_data(), cu_fp->dev_data(), type2frho, type2z2r, type2rhor);
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}
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if(eflag || vflag) ev_setup(eflag, vflag);
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if(eflag) cuda->cu_eng_vdwl->upload();
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if(vflag) cuda->cu_virial->upload();
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Cuda_PairEAM1Cuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom);
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comm->forward_comm_pair(this);
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Cuda_PairEAM2Cuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom);
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if(eflag) cuda->cu_eng_vdwl->download();
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if(vflag) cuda->cu_virial->download();
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}
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/* ---------------------------------------------------------------------- */
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void PairEAMCuda::settings(int narg, char** arg)
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{
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PairEAM::settings(narg, arg);
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cuda->shared_data.pair.cut_global = (F_FLOAT) cutforcesq;
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}
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/* ---------------------------------------------------------------------- */
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void PairEAMCuda::coeff(int narg, char** arg)
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{
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PairEAM::coeff(narg, arg);
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allocate();
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}
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void PairEAMCuda::init_style()
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{
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MYDBG(printf("# CUDA PairEAMCuda::init_style start\n");)
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// request regular or rRESPA neighbor lists
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file2array();
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array2spline();
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int irequest;
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irequest = neighbor->request(this);
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->cudable = 1;
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delete cu_rhor_spline;
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delete cu_z2r_spline;
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delete cu_frho_spline;
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cu_rhor_spline = new cCudaData<double, F_FLOAT, xyz>((double*)rhor_spline, nrhor, nr + 1, EAM_COEFF_LENGTH);
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cu_z2r_spline = new cCudaData<double, F_FLOAT, xyz>((double*)z2r_spline, nz2r, nr + 1, EAM_COEFF_LENGTH);
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cu_frho_spline = new cCudaData<double, F_FLOAT, xyz>((double*)frho_spline, nfrho, nrho + 1, EAM_COEFF_LENGTH);
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cu_rhor_spline->upload();
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cu_z2r_spline->upload();
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cu_frho_spline->upload();
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MYDBG(printf("# CUDA PairEAMCuda::init_style end\n");)
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}
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void PairEAMCuda::init_list(int id, NeighList* ptr)
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{
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MYDBG(printf("# CUDA PairEAMCuda::init_list\n");)
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PairEAM::init_list(id, ptr);
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// right now we can only handle verlet (id 0), not respa
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if(id == 0) cuda_neigh_list = cuda->registerNeighborList(ptr);
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// see Neighbor::init() for details on lammps lists' logic
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MYDBG(printf("# CUDA PairEAMCuda::init_list end\n");)
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}
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void PairEAMCuda::array2spline()
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{
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rdr = 1.0 / dr;
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rdrho = 1.0 / drho;
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memory->destroy(frho_spline);
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memory->destroy(rhor_spline);
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memory->destroy(z2r_spline);
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memory->create(frho_spline, nfrho, nrho + 1, 8, "pair:frho");
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memory->create(rhor_spline, nrhor, nr + 1, 8, "pair:rhor");
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memory->create(z2r_spline, nz2r, nr + 1, 8, "pair:z2r");
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for(int i = 0; i < nfrho; i++) {
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interpolate(nrho, drho, frho[i], frho_spline[i]);
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for(int j = 0; j < nrho + 1; j++)
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frho_spline[i][j][7] = frho_spline[i][j][3];
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}
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for(int i = 0; i < nrhor; i++) {
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interpolate(nr, dr, rhor[i], rhor_spline[i]);
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for(int j = 0; j < nr + 1; j++)
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rhor_spline[i][j][7] = rhor_spline[i][j][3];
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}
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for(int i = 0; i < nz2r; i++) {
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interpolate(nr, dr, z2r[i], z2r_spline[i]);
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for(int j = 0; j < nr + 1; j++)
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z2r_spline[i][j][7] = z2r_spline[i][j][3];
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}
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}
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/* ---------------------------------------------------------------------- */
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int PairEAMCuda::pack_comm(int n, int* iswap, double* buf, int pbc_flag, int* pbc)
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{
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Cuda_PairEAMCuda_PackComm(&cuda->shared_data, n, *iswap, buf);
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if(sizeof(F_FLOAT) < sizeof(double)) return 1;
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else return 1;
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}
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/* ---------------------------------------------------------------------- */
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void PairEAMCuda::unpack_comm(int n, int first, double* buf)
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{
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Cuda_PairEAMCuda_UnpackComm(&cuda->shared_data, n, first, buf, cu_fp->dev_data());
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}
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void PairEAMCuda::ev_setup(int eflag, int vflag)
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{
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int maxeatomold = maxeatom;
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PairEAM::ev_setup(eflag, vflag);
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if(eflag_atom && atom->nmax > maxeatomold) {
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delete cuda->cu_eatom;
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cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax);
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}
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if(vflag_atom && atom->nmax > maxeatomold) {
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delete cuda->cu_vatom;
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cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6);
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}
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}
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