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lammps/src/USER-OMP/fix_rigid_nh_omp.h
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fix_rigid_nh_omp.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef LMP_FIX_RIGID_NH_OMP_H
#define LMP_FIX_RIGID_NH_OMP_H
#include "fix_rigid_nh.h"
namespace LAMMPS_NS {
class FixRigidNHOMP : public FixRigidNH {
public:
FixRigidNHOMP(class LAMMPS *lmp, int narg, char **args)
: FixRigidNH(lmp,narg,args) {}
virtual ~FixRigidNHOMP() {}
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void remap();
private: // copied from FixRigidOMP
template <int, int> void set_xv_thr();
template <int, int> void set_v_thr();
};
}
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Target temperature for fix rigid nvt/npt cannot be 0.0
Self-explanatory.
E: Invalid fix rigid npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
E: Fix rigid npt/nph dilate group ID does not exist
Self-explanatory.
E: Invalid fix rigid npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be
specified.
E: Cannot use fix rigid npt/nph on a non-periodic dimension
When specifying a diagonal pressure component, the dimension must be
periodic.
E: Invalid fix rigid npt/nph pressure settings
Settings for coupled dimensions must be the same.
E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.
E: Cannot use fix rigid npt/nph and fix deform on same component of stress tensor
This would be changing the same box dimension twice.
E: Temperature ID for fix rigid npt/nph does not exist
Self-explanatory.
E: Pressure ID for fix rigid npt/nph does not exist
Self-explanatory.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.
E: Fix_modify temperature ID does not compute temperature
The compute ID assigned to the fix must compute temperature.
W: Temperature for fix modify is not for group all
The temperature compute is being used with a pressure calculation
which does operate on group all, so this may be inconsistent.
E: Pressure ID for fix modify does not exist
Self-explanatory.
E: Could not find fix_modify pressure ID
The compute ID for computing pressure does not exist.
E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
*/
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