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lammps/src/USER-OMP/fix_nphug_omp.h
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fix_nphug_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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(nphug/omp,FixNPHugOMP)
#else
#ifndef LMP_FIX_NPHUG_OMP_H
#define LMP_FIX_NPHUG_OMP_H
#include "fix_nh_omp.h"
namespace LAMMPS_NS {
class FixNPHugOMP : public FixNHOMP {
public:
FixNPHugOMP(class LAMMPS *, int, char **);
virtual ~FixNPHugOMP();
virtual void init();
virtual void setup(int);
virtual int modify_param(int, char **);
virtual int pack_restart_data(double *); // pack restart data
virtual void restart(char *);
private:
class Compute *pe; // PE compute pointer
void compute_temp_target();
double compute_vector(int);
double compute_etotal();
double compute_vol();
double compute_hugoniot();
double compute_us();
double compute_up();
char *id_pe;
int peflag;
int v0_set,p0_set,e0_set;
double v0,p0,e0,rho0;
int idir;
int uniaxial;
int size_restart_global();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pstart and Pstop must have the same value
Self-explanatory.
E: Specified target stress must be uniaxial or hydrostatic
Self-explanatory.
E: For triclinic deformation, specified target stress must be hydrostatic
Triclinic pressure control is allowed using the tri keyword, but
non-hydrostatic pressure control can not be used in this case.
E: Temperature control must be used with fix nphug
The temp keyword must be provided.
E: Pressure control must be used with fix nphug
A pressure control keyword (iso, aniso, tri, x, y, or z) must be
provided.
E: Potential energy ID for fix nvt/nph/npt does not exist
A compute for potential energy must be defined.
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.
*/
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