52 lines
1.9 KiB
C++
52 lines
1.9 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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/* ----------------------------------------------------------------------
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Contributing author: Tony Sheh (U Michigan), Trung Dac Nguyen (U Michigan)
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references: Kamberaj et al., J. Chem. Phys. 122, 224114 (2005)
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Miller et al., J Chem Phys. 116, 8649-8659 (2002)
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------------------------------------------------------------------------- */
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#include "fix_rigid_nvt_omp.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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FixRigidNVTOMP::FixRigidNVTOMP(LAMMPS *lmp, int narg, char **arg) :
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FixRigidNHOMP(lmp, narg, arg)
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{
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// other settings are made by parent
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scalar_flag = 1;
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restart_global = 1;
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extscalar = 1;
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// error checking
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// convert input period to frequency
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if (tstat_flag == 0)
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error->all(FLERR,"Did not set temp for fix rigid/nvt/omp");
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if (t_start < 0.0 || t_stop <= 0.0)
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error->all(FLERR,"Target temperature for fix rigid/nvt/omp cannot be 0.0");
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if (t_period <= 0.0)
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error->all(FLERR,"Fix rigid/nvt/omp period must be > 0.0");
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t_freq = 1.0 / t_period;
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if (t_chain < 1) error->all(FLERR,"Illegal fix_modify command");
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if (t_iter < 1) error->all(FLERR,"Illegal fix_modify command");
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if (t_order != 3 && t_order != 5)
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error->all(FLERR,"Fix_modify order must be 3 or 5");
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}
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