114 lines
2.4 KiB
C++
114 lines
2.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(gld,FixGLD)
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#else
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#ifndef LMP_FIX_GLD_H
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#define LMP_FIX_GLD_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixGLD : public Fix {
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public:
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FixGLD(class LAMMPS *, int, char **);
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virtual ~FixGLD();
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int setmask();
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virtual void init();
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virtual void initial_integrate(int);
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virtual void final_integrate();
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virtual void initial_integrate_respa(int, int, int);
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virtual void final_integrate_respa(int, int);
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void reset_target(double);
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virtual void reset_dt();
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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void init_s_gld();
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protected:
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double dtv,dtf;
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double *step_respa;
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int mass_require;
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int freezeflag, zeroflag;
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double t_start, t_stop, t_target;
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int prony_terms;
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int series_type;
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double *prony_c;
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double *prony_tau;
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double **s_gld;
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class RanMars *random;
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Fix gld series type must be pprony for now
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Self-explanatory.
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E: Fix gld prony terms must be > 0
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Self-explanatory.
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E: Fix gld start temperature must be >= 0
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Self-explanatory.
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E: Fix gld stop temperature must be >= 0
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Self-explanatory.
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E: Fix gld needs more prony series coefficients
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Self-explanatory.
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E: Fix gld c coefficients must be >= 0
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Self-explanatory.
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E: Fix gld tau coefficients must be > 0
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Self-explanatory.
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E: Cannot zero gld force for zero atoms
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There are no atoms currently in the group.
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*/
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