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lammps/src/USER-CUDA/compute_pressure_cuda.cpp
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compute_pressure_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.
------------------------------------------------------------------------- */
#include "mpi.h"
#include <cstring>
#include <cstdlib>
#include "compute_pressure_cuda.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "kspace.h"
#include "error.h"
#include "user_cuda.h"
using namespace LAMMPS_NS;
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
/* ---------------------------------------------------------------------- */
ComputePressureCuda::ComputePressureCuda(LAMMPS *lmp, int narg, char **arg) :
ComputePressure(lmp, narg, arg)
{
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..");
cudable = 1;
// store temperature ID used by pressure computation
// insure it is valid for temperature computation
int n = strlen(arg[3]) + 1;
char* id_temp = new char[n];
strcpy(id_temp,arg[3]);
int icompute = modify->find_compute(id_temp);
delete [] id_temp;
if (modify->compute[icompute]->cudable == 0)
{
error->warning(FLERR,"Compute pressure/cuda temperature ID is not cudable! Try a temp/cuda style.");
cudable = 0;
}
}
double ComputePressureCuda::compute_scalar()
{
if(not temperature->cudable && cuda->finished_setup) cuda->downloadAll();
return ComputePressure::compute_scalar();
}
void ComputePressureCuda::compute_vector()
{
if(not temperature->cudable && cuda->finished_setup) cuda->downloadAll();
ComputePressure::compute_vector();
}
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