79 lines
2.4 KiB
C++
79 lines
2.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include <cstring>
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#include "fix_npt_kokkos.h"
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#include "modify.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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FixNPTKokkos<DeviceType>::FixNPTKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixNHKokkos<DeviceType>(lmp, narg, arg)
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{
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this->kokkosable = 1;
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if (!this->tstat_flag)
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this->error->all(FLERR,"Temperature control must be used with fix npt");
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if (!this->pstat_flag)
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this->error->all(FLERR,"Pressure control must be used with fix npt");
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// create a new compute temp style
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// id = fix-ID + temp
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// compute group = all since pressure is always global (group all)
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// and thus its KE/temperature contribution should use group all
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int n = strlen(this->id) + 6;
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this->id_temp = new char[n];
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strcpy(this->id_temp,this->id);
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strcat(this->id_temp,"_temp");
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char **newarg = new char*[3];
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newarg[0] = this->id_temp;
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newarg[1] = (char *) "all";
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newarg[2] = (char *) "temp/kk";
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this->modify->add_compute(3,newarg);
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delete [] newarg;
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this->tcomputeflag = 1;
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// create a new compute pressure style
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// id = fix-ID + press, compute group = all
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// pass id_temp as 4th arg to pressure constructor
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n = strlen(this->id) + 7;
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this->id_press = new char[n];
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strcpy(this->id_press,this->id);
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strcat(this->id_press,"_press");
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newarg = new char*[4];
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newarg[0] = this->id_press;
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newarg[1] = (char *) "all";
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newarg[2] = (char *) "pressure";
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newarg[3] = this->id_temp;
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this->modify->add_compute(4,newarg);
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delete [] newarg;
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this->pcomputeflag = 1;
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}
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namespace LAMMPS_NS {
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template class FixNPTKokkos<LMPDeviceType>;
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#ifdef KOKKOS_HAVE_CUDA
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template class FixNPTKokkos<LMPHostType>;
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#endif
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}
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