20daf82463
The following changes were made: - the modifications to compute pressure were transferred to a derived class compute pressure/grem - fix scaleforce was renamed to fix grem - identifying the grem fix was simplified as fix grem passes an additional argument to compute pressure/grem - dead code was removed in both files - checking of arguments was tightened
93 lines
2.5 KiB
C++
93 lines
2.5 KiB
C++
/* -*- 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,ComputePressure)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_PRESSURE_H
|
|
#define LMP_COMPUTE_PRESSURE_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputePressure : public Compute {
|
|
public:
|
|
ComputePressure(class LAMMPS *, int, char **);
|
|
virtual ~ComputePressure();
|
|
virtual void init();
|
|
virtual double compute_scalar();
|
|
virtual void compute_vector();
|
|
void reset_extra_compute_fix(const char *);
|
|
|
|
protected:
|
|
double boltz,nktv2p,inv_volume;
|
|
int nvirial,dimension;
|
|
double **vptr;
|
|
double *kspace_virial;
|
|
Compute *temperature;
|
|
char *id_temp;
|
|
double virial[6];
|
|
int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
|
|
int fixflag,kspaceflag;
|
|
|
|
void virial_compute(int, int);
|
|
};
|
|
|
|
}
|
|
|
|
#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.
|
|
|
|
*/
|