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