forked from lijiext/lammps
Updated prd documentation
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3781 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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doc/prd.txt
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doc/prd.txt
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@ -95,8 +95,8 @@ done by choosing a random set of velocities, based on the
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{random_seed} that is specified, and running {t_dephase} timesteps of
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dynamics. This is repeated {n_dephase} times. If the {temp} keyword
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is not specified, the target temperature for velocity randomization
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for each replica is the temperature at the timestep replication
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occured, otherwise, it is the specified {Tdephase} temperature. The
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for each replica is the current temperature of that replica.
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Otherwise, it is the specified {Tdephase} temperature. The
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style of velocity randomization is controlled using the keyword {vel}
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with arguments that have the same meaning as their counterparts in the
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"velocity"_velocity.html command.
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@ -126,13 +126,17 @@ event/displace"_compute_event_displace.html checks whether any atom in the
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compute group has moved further than a specified threshold distance.
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If so, an "event" has occurred.
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In the third stage, the replica on which the event occurred continues
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In the third stage, the replica on which the event occurred
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(event replica) continues
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to run dynamics to search for correlated events. This is done by
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running dynamics for {t_correlate} steps, quenching every {t_event}
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steps, and checking if another event has occurred. The first time no
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correlated event occurs, the final state of the system is shared with
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correlated event occurs, the final state of the event replica is shared with
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all replicas, the new basin reference coordinates are updated with the
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quenched state, and the outer loop begins again.
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quenched state, and the outer loop begins again. While the replica event is
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searching for correlated events, all the other replicas also run
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dynamics and event checking with the same schedule, but the final states
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are always overwritten by the state of the event replica.
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:line
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@ -147,7 +151,8 @@ only a single replica then the event statistics will be intermixed
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with the usual thermodynamic output discussed below.
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The quantities printed each time an event occurs are the timestep,
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clock, event number, a correlation flag, and the replica number.
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CPU time, clock, event number, a correlation flag,
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the number of coincident events, and the replica number of the chosen event.
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The timestep is the usual LAMMPS timestep, except that time does not
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advance during dephasing or quenches, but only during dynamics. Note
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@ -156,6 +161,9 @@ first is when all replicas are performing independent dynamics. The
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second is when correlated events are being searched for and only one
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replica is running dynamics.
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The CPU time is the total processor time since the start of the PRD
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run.
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The clock is the same as the timestep except that it advances by M
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steps every timestep during the first kind of dynamics when the M
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replicas are running independently. The clock represents the real
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@ -169,10 +177,16 @@ The event number is a counter that increments with each event, whether
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it is uncorrelated or correlated.
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The correlation flag will be 0 when an uncorrelated event occurs
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during the second stage of the loop listed above. I.e. when all
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during the second stage of the loop listed above, i.e. when all
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replicas are running independently. The correlation flag will be 1
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when a correlated event occurs during the third stage of the loop
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listed above. I.e. when only one replica is running dynamics.
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listed above, i.e. when only one replica is running dynamics.
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When more than one replica detects an event at the end of the second
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stage, then one of them is chosen at random. The number of coincident
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events is the number of replicas that detected an event. Normally, we
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expect this value to be 1. If it is often greater than 1, then either
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the number of replicas is too large, or {t_event} is too large.
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The replica number is the ID of the replica (from 0 to M-1) that
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found the event.
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