compute_pressure_grem.h

/* -*- 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(PRESSURE/GREM,ComputePressureGrem)

#else

#ifndef LMP_COMPUTE_PRESSURE_GREM_H
#define LMP_COMPUTE_PRESSURE_GREM_H

#include "compute_pressure.h"

namespace LAMMPS_NS {

class ComputePressureGrem : public ComputePressure {
 public:
  ComputePressureGrem(class LAMMPS *, int, char **);
  virtual ~ComputePressureGrem();
  virtual void init();
  virtual double compute_scalar();
  virtual void compute_vector();

 protected:
  // Access to gREM fix scale factor
  char   *fix_grem;
  double *scale_grem;
};

}

#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: Compute pressure must use group all

Virial contributions computed by potentials (pair, bond, etc) are
computed on all atoms.

E: Could not find compute pressure temperature ID

The compute ID for calculating temperature does not exist.

E: Compute pressure temperature ID does not compute temperature

The compute ID assigned to a pressure computation must compute
temperature.

E: Compute pressure requires temperature ID to include kinetic energy

The keflag cannot be used unless a temperature compute is provided.