Author Topic: Checkpoint file in restarted calculations  (Read 3977 times)

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Offline asanchez

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Checkpoint file in restarted calculations
« on: June 5, 2015, 15:31 »
Hi all,

When running a restarted calculation with a script like:

configuration = nlread('original_checkpoint_file.nc')[0]
configuration.setCalculator(configuration.calculator(), initial_state=configuration)
configuration.update(force_restart=True)
nlsave('output.nc', configuration)

How can one specify the checkpoint file to write to? Since there's no explicit specification of the calculator I don't know how to do it. Is there a way using the setCalculator method?

Thanks!

Offline kstokbro

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Re: Checkpoint file in restarted calculations
« Reply #1 on: June 5, 2015, 21:55 »
# read configuration from checkpoint file
configuration = nlread('original_checkpoint_file.nc')[0]

# Define the check point handler
checkpoint_handler = CheckpointHandler('/home/checkpoint.nc', 20*Minute)

# Clone the calculator method, with a new checkpoint handler
calculator = configuration.calculator()(checkpoint_handler=checkpoint_handler)

configuration.setCalculator(calculator, initial_state=configuration)
configuration.update(force_restart=True)
nlsave('output.nc', configuration)

Offline Umberto Martinez

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Offline asanchez

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Re: Checkpoint file in restarted calculations
« Reply #3 on: June 8, 2015, 13:52 »
Very nice. Thanks!