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fix_nvt_kokkos.cpp
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Sat, May 25, 03:33

fix_nvt_kokkos.cpp
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/* ----------------------------------------------------------------------
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_nvt_kokkos.h"
#include "group.h"
#include "modify.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixNVTKokkos<DeviceType>::FixNVTKokkos(LAMMPS *lmp, int narg, char **arg) :
FixNHKokkos<DeviceType>(lmp, narg, arg)
{
this->kokkosable = 1;
if (!this->tstat_flag)
this->error->all(FLERR,"Temperature control must be used with fix nvt");
if (this->pstat_flag)
this->error->all(FLERR,"Pressure control can not be used with fix nvt");
// create a new compute temp style
// id = fix-ID + temp
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] = this->group->names[this->igroup];
newarg[2] = (char *) "temp/kk";
this->modify->add_compute(3,newarg);
delete [] newarg;
this->tcomputeflag = 1;
}
namespace LAMMPS_NS {
template class FixNVTKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixNVTKokkos<LMPHostType>;
#endif
}

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