183 lines
6.3 KiB
C++
183 lines
6.3 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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Contributing author: Paul Crozier (SNL)
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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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#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_lj_gromacs_cuda.h"
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#include "pair_lj_gromacs_cuda_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 "kspace.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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#define MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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/* ---------------------------------------------------------------------- */
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PairLJGromacsCuda::PairLJGromacsCuda(LAMMPS *lmp) : PairLJGromacs(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("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.use_block_per_atom = 0;
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cuda->setSystemParams();
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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 PairLJGromacsCuda::allocate()
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{
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if(! allocated) PairLJGromacs::allocate();
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if(! allocated2)
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{
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allocated2 = true;
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cuda->shared_data.pair.cut = cut;
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cuda->shared_data.pair.cut_inner = cut_inner;
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cuda->shared_data.pair.coeff1 = lj1;
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cuda->shared_data.pair.coeff2 = lj2;
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cuda->shared_data.pair.coeff3 = lj3;
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cuda->shared_data.pair.coeff4 = lj4;
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cuda->shared_data.pair.coeff5 = ljsw1;
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cuda->shared_data.pair.coeff6 = ljsw2;
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cuda->shared_data.pair.coeff7 = ljsw3;
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cuda->shared_data.pair.coeff8 = ljsw4;
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cuda->shared_data.pair.coeff9 = ljsw5;
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cuda->shared_data.pair.special_lj = force->special_lj;
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cu_lj1_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj1, &cuda->shared_data.pair.coeff1_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_lj2_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj2, &cuda->shared_data.pair.coeff2_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_lj3_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj3, &cuda->shared_data.pair.coeff3_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_lj4_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj4, &cuda->shared_data.pair.coeff4_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_ljsw1_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw1, &cuda->shared_data.pair.coeff5_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_ljsw2_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw2, &cuda->shared_data.pair.coeff6_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_ljsw3_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw3, &cuda->shared_data.pair.coeff7_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_ljsw4_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw4, &cuda->shared_data.pair.coeff8_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_ljsw5_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw5, &cuda->shared_data.pair.coeff9_gm, (atom->ntypes+1)*(atom->ntypes+1));
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairLJGromacsCuda::compute(int eflag, int vflag)
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{
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if (eflag || vflag) ev_setup(eflag,vflag);
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if(not cuda->shared_data.pair.collect_forces_later)
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{
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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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}
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Cuda_PairLJGromacsCuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom);
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if(not cuda->shared_data.pair.collect_forces_later)
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{
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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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/* ---------------------------------------------------------------------- */
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void PairLJGromacsCuda::settings(int narg, char **arg)
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{
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PairLJGromacs::settings(narg, arg);
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cuda->shared_data.pair.cut_global = (F_FLOAT) cut_global;
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cuda->shared_data.pair.cut_inner_global = (F_FLOAT) cut_inner_global;
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}
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/* ---------------------------------------------------------------------- */
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void PairLJGromacsCuda::coeff(int narg, char **arg)
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{
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PairLJGromacs::coeff(narg, arg);
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allocate();
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}
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void PairLJGromacsCuda::init_style()
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{
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// request regular or rRESPA neighbor lists
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if(atom->molecular)
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{
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cuda->shared_data.pair.collect_forces_later = 1;
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}
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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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}
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void PairLJGromacsCuda::init_list(int id, NeighList *ptr)
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{
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MYDBG(printf("# CUDA PairLJGromacsCuda::init_list\n");)
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PairLJGromacs::init_list(id, ptr);
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#ifndef CUDA_USE_BINNING
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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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#endif
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MYDBG(printf("# CUDA PairLJGromacsCuda::init_list end\n");)
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}
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void PairLJGromacsCuda::ev_setup(int eflag, int vflag)
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{
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int maxeatomold=maxeatom;
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PairLJGromacs::ev_setup(eflag,vflag);
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if (eflag_atom && atom->nmax > maxeatomold)
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{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
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if (eflag_atom && atom->nmax > maxeatomold)
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{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );}
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}
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