Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/src/KOKKOS/fix_npt_kokkos.cpp
bfb01b84e6a6lammm-master-deprecated

Last Change
Raw File

fix_npt_kokkos.cpp
View Options

/* ----------------------------------------------------------------------
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 <string.h>
#include "fix_npt_kokkos.h"
#include "modify.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixNPTKokkos<DeviceType>::FixNPTKokkos(LAMMPS *lmp, int narg, char **arg) :
FixNHKokkos<DeviceType>(lmp, narg, arg)
{
if (!this->tstat_flag)
this->error->all(FLERR,"Temperature control must be used with fix npt");
if (!this->pstat_flag)
this->error->all(FLERR,"Pressure control must be used with fix npt");
// create a new compute temp style
// id = fix-ID + temp
// compute group = all since pressure is always global (group all)
// and thus its KE/temperature contribution should use group all
int n = strlen(this->id) + 6;
this->id_temp = new char[n];
strcpy(this->id_temp,this->id);
strcat(this->id_temp,"_temp");
char **newarg = new char*[3];
newarg[0] = this->id_temp;
newarg[1] = (char *) "all";
newarg[2] = (char *) "temp/kk";
this->modify->add_compute(3,newarg);
delete [] newarg;
this->tcomputeflag = 1;
// create a new compute pressure style
// id = fix-ID + press, compute group = all
// pass id_temp as 4th arg to pressure constructor
n = strlen(this->id) + 7;
this->id_press = new char[n];
strcpy(this->id_press,this->id);
strcat(this->id_press,"_press");
newarg = new char*[4];
newarg[0] = this->id_press;
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = this->id_temp;
this->modify->add_compute(4,newarg);
delete [] newarg;
this->pcomputeflag = 1;
}
namespace LAMMPS_NS {
template class FixNPTKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixNPTKokkos<LMPHostType>;
#endif
}
c4science · Help