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tad.h
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rLAMMPS lammps
tad.h
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/* ----------------------------------------------------------------------
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
;
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
nbuild
,
ndanger
;
int
quench_reneighbor
;
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
FixStoreState
*
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
revert
();
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.
*/
Event Timeline
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