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lammps/src/USER-MISC/compute_pressure_grem.h
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compute_pressure_grem.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.
------------------------------------------------------------------------- */
#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.
E: Virial was not tallied on needed timestep
You are using a thermo keyword that requires potentials to
have tallied the virial, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
E: Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm
Otherwise MSM will compute only a scalar pressure. See the kspace_modify
command for details on this setting.
E: Fix grem ID for compute PRESSURE/GREM does not exist
Compute PRESSURE/GREM was passed an invalid fix id
E: Cannot extract gREM scale factor from fix grem
The fix id passed to compute PRESSURE/GREM refers to an incompatible fix
*/
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