Dear Sir,
My simulation crashes after running 3 days. So I want to restart the simulation by using the checkpoint file. Now, the default location of the checkpoint file is in the directory TEMP but I am running the simulations in a cluster and so it is admin protected. For this, I want to specify the checkpoint handler manually in the script so that it can go directly in the desktop. I was checking the manual http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.checkpointhandler.html how to specify this.
Here, I am little confused. Should I have to put the command
checkpoint_handler = CheckpointHandler('/home/checkpoint.nc', 20*Minute)
calculator = LCAOCalculator(checkpoint_handler=checkpoint_handler)
within the device calculator in the following manner?? or where exactly I have put this command
#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
basis_set=basis_set,
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=device_numerical_accuracy_parameters,
electrode_calculators=
[left_electrode_calculator, right_electrode_calculator],
)
# Set Checkpoint file[/color]
checkpoint_handler = CheckpointHandler('/Desktop/checkpoint.nc', 20*Minute)
calculator = LCAOCalculator(checkpoint_handler=checkpoint_handler)
device_configuration.setCalculator(calculator)
nlprint(device_configuration)
device_configuration.update()
nlsave('Device_1.nc', device_configuration)
Please help.
Regards
Ramkrishna