Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F85144519
fix_rigid_nvt.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Sep 27, 02:12
Size
1 KB
Mime Type
text/x-c
Expires
Sun, Sep 29, 02:12 (1 d, 20 h)
Engine
blob
Format
Raw Data
Handle
21058167
Attached To
rLAMMPS lammps
fix_rigid_nvt.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Tony Sheh (U Michigan), Trung Dac Nguyen (U Michigan)
references: Kamberaj et al., J. Chem. Phys. 122, 224114 (2005)
Miller et al., J Chem Phys. 116, 8649-8659 (2002)
------------------------------------------------------------------------- */
#include "fix_rigid_nvt.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixRigidNVT::FixRigidNVT(LAMMPS *lmp, int narg, char **arg) :
FixRigidNH(lmp, narg, arg)
{
// other settings are made by parent
scalar_flag = 1;
restart_global = 1;
extscalar = 1;
// error checking
// convert input period to frequency
if (tstat_flag == 0)
error->all(FLERR,"Did not set temperature for fix rigid/nvt");
if (t_start < 0.0 || t_stop <= 0.0)
error->all(FLERR,"Target temperature for fix rigid/nvt cannot be 0.0");
if (t_period <= 0.0) error->all(FLERR,"Fix rigid/nvt period must be > 0.0");
t_freq = 1.0 / t_period;
if (t_chain < 1) error->all(FLERR,"Illegal fix rigid/nvt command");
if (t_iter < 1) error->all(FLERR,"Illegal fix rigid/nvt command");
if (t_order != 3 && t_order != 5)
error->all(FLERR,"Fix rigid/nvt temperature order must be 3 or 5");
}
Event Timeline
Log In to Comment