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lammps/src/USER-CUDA/pair_gran_hooke_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_gran_hooke_cuda.h"
#include "pair_gran_hooke_cuda_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 "modify.h"
#include "fix_pour.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;
/* ---------------------------------------------------------------------- */
PairGranHookeCuda::PairGranHookeCuda(LAMMPS *lmp) : PairGranHooke(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->setSystemParams();
}
/* ----------------------------------------------------------------------
remember pointer to arrays in cuda shared data
------------------------------------------------------------------------- */
void PairGranHookeCuda::allocate()
{
if(! allocated) PairGranHooke::allocate();
if(! allocated2)
{
allocated2 = true;
int n = atom->ntypes;
cuda->shared_data.pair.cutsq = cutsq;
memory->create(cuda->shared_data.pair.coeff1,n+1,n+1,
"pair:cuda_coeff1");
memory->create(cuda->shared_data.pair.coeff2,
n+1,n+1,"pair:cuda_coeff2");
cuda->shared_data.pair.coeff1[0][0]=kn;
cuda->shared_data.pair.coeff1[0][1]=kt;
cuda->shared_data.pair.coeff1[1][0]=gamman;
cuda->shared_data.pair.coeff1[1][1]=gammat;
cuda->shared_data.pair.coeff2[0][0]=xmu;
cuda->shared_data.pair.coeff2[0][1]=dampflag;
}
}
/* ---------------------------------------------------------------------- */
void PairGranHookeCuda::compute(int eflag, int vflag)
{
cuda->shared_data.pair.use_block_per_atom = 0;
//cuda->cu_debugdata->memset_device(0);
if (eflag || vflag) ev_setup(eflag,vflag);
if(eflag) cuda->cu_eng_vdwl->upload();
if(vflag) cuda->cu_virial->upload();
Cuda_PairGranHookeCuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom);
if(not cuda->shared_data.pair.collect_forces_later)
{
if(eflag) cuda->cu_eng_vdwl->download();
if(vflag) cuda->cu_virial->download();
}
//cuda->cu_debugdata->download();
//printf("%lf %lf %lf %lf %lf %lf\n",1.0e-6*cuda->debugdata[0],1.0e-6*cuda->debugdata[1],1.0e-6*cuda->debugdata[2],1.0e-6*cuda->debugdata[3],1.0e-6*cuda->debugdata[4],1.0e-6*cuda->debugdata[5]);
}
/* ---------------------------------------------------------------------- */
void PairGranHookeCuda::settings(int narg, char **arg)
{
PairGranHooke::settings(narg, arg);
}
/* ---------------------------------------------------------------------- */
void PairGranHookeCuda::coeff(int narg, char **arg)
{
PairGranHooke::coeff(narg, arg);
allocate();
}
void PairGranHookeCuda::init_style()
{
int i;
MYDBG(printf("# CUDA PairGranHookeCuda::init_style start\n"); )
// request regular or rRESPA neighbor lists
int irequest;
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else
{
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->gran = 1;
neighbor->requests[irequest]->cudable = 1;
//neighbor->style=0; //0=NSQ neighboring
}
if (!atom->radius_flag || !atom->omega_flag || !atom->torque_flag)
error->all(FLERR,"Pair granular requires atom attributes radius, omega, torque");
if (comm->ghost_velocity == 0)
error->all(FLERR,"Pair granular requires ghost atoms store velocity");
// need a half neigh list and optionally a granular history neigh list
dt = update->dt;
// check for Fix freeze and set freeze_group_bit
for (i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"freeze") == 0) break;
if (i < modify->nfix) freeze_group_bit = modify->fix[i]->groupbit;
else freeze_group_bit = 0;
cuda->shared_data.pair.freeze_group_bit=freeze_group_bit;
// check for FixPour and FixDeposit so can extract particle radii
int ipour;
for (ipour = 0; ipour < modify->nfix; ipour++)
if (strcmp(modify->fix[ipour]->style,"pour") == 0) break;
if (ipour == modify->nfix) ipour = -1;
int idep;
for (idep = 0; idep < modify->nfix; idep++)
if (strcmp(modify->fix[idep]->style,"deposit") == 0) break;
if (idep == modify->nfix) idep = -1;
// set maxrad_dynamic and maxrad_frozen for each type
// include future FixPour and FixDeposit particles as dynamic
int itype;
for (i = 1; i <= atom->ntypes; i++) {
onerad_dynamic[i] = onerad_frozen[i] = 0.0;
if (ipour >= 0) {
itype = i;
onerad_dynamic[i] =
*((double *) modify->fix[ipour]->extract("radius",itype));
}
if (idep >= 0) {
itype = i;
onerad_dynamic[i] =
*((double *) modify->fix[idep]->extract("radius",itype));
}
}
double *radius = atom->radius;
int *mask = atom->mask;
int *type = atom->type;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
if (mask[i] & freeze_group_bit)
onerad_frozen[type[i]] = MAX(onerad_frozen[type[i]],radius[i]);
else
onerad_dynamic[type[i]] = MAX(onerad_dynamic[type[i]],radius[i]);
MPI_Allreduce(&onerad_dynamic[1],&maxrad_dynamic[1],atom->ntypes,
MPI_DOUBLE,MPI_MAX,world);
MPI_Allreduce(&onerad_frozen[1],&maxrad_frozen[1],atom->ntypes,
MPI_DOUBLE,MPI_MAX,world);
}
void PairGranHookeCuda::init_list(int id, NeighList *ptr)
{
MYDBG(printf("# CUDA PairGranHookeCuda::init_list\n");)
PairGranHooke::init_list(id, ptr);
#ifndef CUDA_USE_BINNING
// 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
#endif
MYDBG(printf("# CUDA PairGranHookeCuda::init_list end\n");)
}
void PairGranHookeCuda::ev_setup(int eflag, int vflag)
{
int maxeatomold=maxeatom;
PairGranHooke::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 (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_CFLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );}
}
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