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Tweaked log output again 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5575 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2011-01-25 05:16:37 +00:00
parent 5fb239dcf5
commit 020cd3dad0
2 changed files with 30 additions and 20 deletions
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25
doc/tad.html
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@ -180,17 +180,14 @@ files, and restart files.
</P> </P>
<P>Event statistics are printed to the screen and master log.lammps file <P>Event statistics are printed to the screen and master log.lammps file
each time an event is executed. The quantities are the timestep, CPU each time an event is executed. The quantities are the timestep, CPU
time, global event number N, local event number M, time, global event number <I>N</I>, local event number <I>M</I>,
event status, energy barrier, time margin, and clock. event status, energy barrier, time margin, <I>t_lo</I> and <I>delt_lo</I>.
The timestep is the usual LAMMPS The timestep is the usual LAMMPS
timestep, which corresponds to the high-temperature time at which the timestep, which corresponds to the high-temperature time at which the
event was detected, in units of timestep. The CPU time is the total event was detected, in units of timestep. The CPU time is the total
processor time since the start of the TAD run. The clock is the processor time since the start of the TAD run.
low-temperature event time, in units of timestep. Each clock interval The global event number <I>N</I> is a counter
is equal to the timestep interval between events scaled by an that increments with each executed event. The local event number <I>M</I>
exponential factor that depends on the hi/lo temperature ratio and the
energy barrier for that event. The global event number N is a counter
that increments with each executed event. The local event number
is a counter that resets to zero upon entering each new basin. is a counter that resets to zero upon entering each new basin.
The event status is <I>E</I> when an event is executed, and The event status is <I>E</I> when an event is executed, and
is <I>D</I> for an event that is detected, while <I>DF</I> is for a detected is <I>D</I> for an event that is detected, while <I>DF</I> is for a detected
@ -200,9 +197,17 @@ event that is also the earliest (first) event at the low temperature.
basin to the stopping time. This last number can be used to judge basin to the stopping time. This last number can be used to judge
whether the stopping time is too short or too long (see above). whether the stopping time is too short or too long (see above).
</P> </P>
<P><I>t_lo</I> is the low-temperature event time when the current basin was entered,
in units of timestep. del<I>t_lo</I> is the time of each detected
event, measured relative to <I>t_lo</I>. <I>delt_lo</I>
is equal to the high-temperature time since entering the current
basin, scaled by an
exponential factor that depends on the hi/lo temperature ratio and the
energy barrier for that event.
</P>
<P>On lines for executed events, with status <I>E</I>, the global event number is <P>On lines for executed events, with status <I>E</I>, the global event number is
incremented by one, and the timestep, clock, local event number, incremented by one, and the timestep, local event number,
and energy barrier match the last event with status <I>DF</I> in the energy barrier, <I>t_lo</I>, and <I>delt_lo</I> match the last event with status <I>DF</I> in the
immediately preceding block of detected events. immediately preceding block of detected events.
</P> </P>
<P>The NEB statistics are written to the file specified by the <I>neb_log</I> <P>The NEB statistics are written to the file specified by the <I>neb_log</I>

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doc/tad.txt
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@ -170,17 +170,14 @@ files, and restart files.
Event statistics are printed to the screen and master log.lammps file Event statistics are printed to the screen and master log.lammps file
each time an event is executed. The quantities are the timestep, CPU each time an event is executed. The quantities are the timestep, CPU
time, global event number N, local event number M, time, global event number {N}, local event number {M},
event status, energy barrier, time margin, and clock. event status, energy barrier, time margin, {t_lo} and {delt_lo}.
The timestep is the usual LAMMPS The timestep is the usual LAMMPS
timestep, which corresponds to the high-temperature time at which the timestep, which corresponds to the high-temperature time at which the
event was detected, in units of timestep. The CPU time is the total event was detected, in units of timestep. The CPU time is the total
processor time since the start of the TAD run. The clock is the processor time since the start of the TAD run.
low-temperature event time, in units of timestep. Each clock interval The global event number {N} is a counter
is equal to the timestep interval between events scaled by an that increments with each executed event. The local event number {M}
exponential factor that depends on the hi/lo temperature ratio and the
energy barrier for that event. The global event number N is a counter
that increments with each executed event. The local event number
is a counter that resets to zero upon entering each new basin. is a counter that resets to zero upon entering each new basin.
The event status is {E} when an event is executed, and The event status is {E} when an event is executed, and
is {D} for an event that is detected, while {DF} is for a detected is {D} for an event that is detected, while {DF} is for a detected
@ -190,9 +187,17 @@ The time margin is the ratio of the high temperature time in the current
basin to the stopping time. This last number can be used to judge basin to the stopping time. This last number can be used to judge
whether the stopping time is too short or too long (see above). whether the stopping time is too short or too long (see above).
{t_lo} is the low-temperature event time when the current basin was entered,
in units of timestep. del{t_lo} is the time of each detected
event, measured relative to {t_lo}. {delt_lo}
is equal to the high-temperature time since entering the current
basin, scaled by an
exponential factor that depends on the hi/lo temperature ratio and the
energy barrier for that event.
On lines for executed events, with status {E}, the global event number is On lines for executed events, with status {E}, the global event number is
incremented by one, and the timestep, clock, local event number, incremented by one, and the timestep, local event number,
and energy barrier match the last event with status {DF} in the energy barrier, {t_lo}, and {delt_lo} match the last event with status {DF} in the
immediately preceding block of detected events. immediately preceding block of detected events.
The NEB statistics are written to the file specified by the {neb_log} The NEB statistics are written to the file specified by the {neb_log}