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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.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(temp,ComputeTemp)
#else
#ifndef LMP_COMPUTE_TEMP_H
#define LMP_COMPUTE_TEMP_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTemp : public Compute {
public:
ComputeTemp(class LAMMPS *, int, char **);
virtual ~ComputeTemp();
void init() {}
void setup();
virtual double compute_scalar();
virtual void compute_vector();
protected:
double tfactor;
virtual void dof_compute();
};
}
#endif
#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: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/