forked from lijiext/lammps
112 lines
3.6 KiB
C++
112 lines
3.6 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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#ifndef LMP_UPDATE_H
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#define LMP_UPDATE_H
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#include "pointers.h"
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#include <map>
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#include <string>
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namespace LAMMPS_NS {
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class Update : protected Pointers {
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public:
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double dt; // timestep
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double etol,ftol; // minimizer tolerances on energy/force
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bigint ntimestep; // current step (dynamics or min iterations)
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int nsteps; // # of steps to run (dynamics or min iter)
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int whichflag; // 0 for unset, 1 for dynamics, 2 for min
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double atime; // simulation time at atime_step
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bigint atimestep; // last timestep atime was updated
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bigint firststep,laststep; // 1st & last step of this run
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bigint beginstep,endstep; // 1st and last step of multiple runs
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int first_update; // 0 before initial update, 1 after
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int max_eval; // max force evaluations for minimizer
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int restrict_output; // 1 if output should not write dump/restart
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int setupflag; // set when setup() is computing forces
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int post_integrate; // 1 if now at post_integrate() in timestep
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int multireplica; // 1 if min across replicas, else 0
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bigint eflag_global,eflag_atom; // timestep global/peratom eng is tallied on
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bigint vflag_global,vflag_atom; // ditto for virial
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char *unit_style;
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class Integrate *integrate;
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char *integrate_style;
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class Min *minimize;
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char *minimize_style;
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typedef Integrate *(*IntegrateCreator)(LAMMPS *,int,char**);
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typedef Min *(*MinimizeCreator)(LAMMPS *);
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typedef std::map<std::string,IntegrateCreator> IntegrateCreatorMap;
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typedef std::map<std::string,MinimizeCreator> MinimizeCreatorMap;
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IntegrateCreatorMap *integrate_map;
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MinimizeCreatorMap *minimize_map;
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Update(class LAMMPS *);
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~Update();
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void init();
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void set_units(const char *);
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void create_integrate(int, char **, int);
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void create_minimize(int, char **, int);
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void reset_timestep(int, char **);
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void reset_timestep(bigint);
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void update_time();
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bigint memory_usage();
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private:
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void new_integrate(char *, int, char **, int, int &);
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void new_minimize(char *, int, char **, int, int &);
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template <typename T> static Integrate *integrate_creator(LAMMPS *, int, char **);
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template <typename T> static Min *minimize_creator(LAMMPS *);
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};
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}
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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: Illegal integrate style
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Self-explanatory.
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E: Timestep must be >= 0
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Specified timestep is invalid.
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E: Cannot reset timestep with a time-dependent fix defined
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You cannot reset the timestep when a fix that keeps track of elapsed
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time is in place.
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E: Cannot reset timestep with a dynamic region defined
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Dynamic regions (see the region command) have a time dependence.
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Thus you cannot change the timestep when one or more of these
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are defined.
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*/
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