Updated prd documentation

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3781 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-02-04 02:13:37 +00:00
parent a424a1b626
commit d77bf92214
1 changed files with 22 additions and 8 deletions

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@ -95,8 +95,8 @@ done by choosing a random set of velocities, based on the
{random_seed} that is specified, and running {t_dephase} timesteps of
dynamics. This is repeated {n_dephase} times. If the {temp} keyword
is not specified, the target temperature for velocity randomization
for each replica is the temperature at the timestep replication
occured, otherwise, it is the specified {Tdephase} temperature. The
for each replica is the current temperature of that replica.
Otherwise, it is the specified {Tdephase} temperature. The
style of velocity randomization is controlled using the keyword {vel}
with arguments that have the same meaning as their counterparts in the
"velocity"_velocity.html command.
@ -126,13 +126,17 @@ event/displace"_compute_event_displace.html checks whether any atom in the
compute group has moved further than a specified threshold distance.
If so, an "event" has occurred.
In the third stage, the replica on which the event occurred continues
In the third stage, the replica on which the event occurred
(event replica) continues
to run dynamics to search for correlated events. This is done by
running dynamics for {t_correlate} steps, quenching every {t_event}
steps, and checking if another event has occurred. The first time no
correlated event occurs, the final state of the system is shared with
correlated event occurs, the final state of the event replica is shared with
all replicas, the new basin reference coordinates are updated with the
quenched state, and the outer loop begins again.
quenched state, and the outer loop begins again. While the replica event is
searching for correlated events, all the other replicas also run
dynamics and event checking with the same schedule, but the final states
are always overwritten by the state of the event replica.
:line
@ -147,7 +151,8 @@ only a single replica then the event statistics will be intermixed
with the usual thermodynamic output discussed below.
The quantities printed each time an event occurs are the timestep,
clock, event number, a correlation flag, and the replica number.
CPU time, clock, event number, a correlation flag,
the number of coincident events, and the replica number of the chosen event.
The timestep is the usual LAMMPS timestep, except that time does not
advance during dephasing or quenches, but only during dynamics. Note
@ -156,6 +161,9 @@ first is when all replicas are performing independent dynamics. The
second is when correlated events are being searched for and only one
replica is running dynamics.
The CPU time is the total processor time since the start of the PRD
run.
The clock is the same as the timestep except that it advances by M
steps every timestep during the first kind of dynamics when the M
replicas are running independently. The clock represents the real
@ -169,10 +177,16 @@ The event number is a counter that increments with each event, whether
it is uncorrelated or correlated.
The correlation flag will be 0 when an uncorrelated event occurs
during the second stage of the loop listed above. I.e. when all
during the second stage of the loop listed above, i.e. when all
replicas are running independently. The correlation flag will be 1
when a correlated event occurs during the third stage of the loop
listed above. I.e. when only one replica is running dynamics.
listed above, i.e. when only one replica is running dynamics.
When more than one replica detects an event at the end of the second
stage, then one of them is chosen at random. The number of coincident
events is the number of replicas that detected an event. Normally, we
expect this value to be 1. If it is often greater than 1, then either
the number of replicas is too large, or {t_event} is too large.
The replica number is the ID of the replica (from 0 to M-1) that
found the event.