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lammps/src/REPLICA/tad.h
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tad.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 COMMAND_CLASS
CommandStyle(tad,TAD)
#else
#ifndef LMP_TAD_H
#define LMP_TAD_H
#include "pointers.h"
namespace LAMMPS_NS {
class TAD : protected Pointers {
public:
TAD(class LAMMPS *);
~TAD();
void command(int, char **);
private:
int me,nprocs;
int nsteps,t_event;
double templo,temphi,delta_conf,tmax;
double etol,ftol,etol_neb,ftol_neb,dt_neb;
int maxiter,maxeval,n1steps_neb,n2steps_neb,nevery_neb;
char *min_style, *min_style_neb;
double delta_beta,ratio_beta;
double deltconf,deltstop,deltfirst; // Times since last event
int event_first;
int neigh_every,neigh_delay,neigh_dist_check;
int quench_reneighbor;
bigint nbuild,ndanger;
double time_dynamics,time_quench,time_neb,time_comm,time_output;
double time_start;
class NEB *neb; // NEB object
class Fix *fix_neb; // FixNEB object
class Compute *compute_event; // compute to detect event
class FixEventTAD *fix_event; // current event/state
class FixStore *fix_revert; // revert state
FixEventTAD **fix_event_list; // list of possible events
int n_event_list; // number of events
int nmax_event_list; // allocated events
int nmin_event_list; // minimum allocation
char *neb_logfilename; // filename for ulogfile_neb
FILE *uscreen_neb; // neb universe screen output
FILE *ulogfile_neb; // neb universe logfile
FILE *uscreen_lammps; // lammps universe screen output
FILE *ulogfile_lammps; // lammps universe logfile
class Finish *finish;
void dynamics();
void quench();
int check_event();
int check_confidence();
void perform_neb(int);
void log_event(int);
void options(int, char **);
void store_state();
void revert_state();
void add_event();
void perform_event(int);
void compute_tlo(int);
void grow_event_list(int);
void initialize_event_list();
void delete_event_list();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Tad command before simulation box is defined
Self-explanatory.
E: Cannot use TAD with a single replica for NEB
NEB requires multiple replicas.
E: Can only use TAD with 1-processor replicas for NEB
This is current restriction for NEB as implemented in LAMMPS.
E: Cannot use TAD with atom_modify sort enabled for NEB
This is a current restriction of NEB.
E: Cannot use TAD unless atom map exists for NEB
See atom_modify map command to set this.
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: Invalid t_event in tad command
The value must be greater than 0.
E: TAD nsteps must be multiple of t_event
Self-explanatory.
E: Invalid delta_conf in tad command
The value must be between 0 and 1 inclusive.
E: Invalid tmax in tad command
The value must be greater than 0.0.
E: Could not find compute ID for TAD
Self-explanatory.
W: Resetting reneighboring criteria during TAD
A TAD simulation requires that neigh_modify settings be delay = 0,
every = 1, check = yes. Since these settings were not in place,
LAMMPS changed them and will restore them to their original values
after the PRD simulation.
E: Too many timesteps
The cummulative timesteps must fit in a 64-bit integer.
E: Too many iterations
You must use a number of iterations that fit in a 32-bit integer
for minimization.
*/
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