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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"
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;
int rng_style; // default style for pRNGs
int rng_seed; // global seed for pRNGs
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 &);
};
}
#endif
/* ERROR/WARNING messages:
E: USER-CUDA mode requires CUDA variant of run style
CUDA mode is enabled, so the run style must include a cuda suffix.
E: USER-CUDA mode requires CUDA variant of min style
CUDA mode is enabled, so the min style must include a cuda suffix.
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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