I am a new ELk user using Bethe Salpeter equation for the optical properties of materials. Since the calculations are very time consuming and the tasks perfomed using a high performance computing cluster were incomplete due to the alloted timeslot. Is it possible to resume the computation from the previous run and not performing all the tasks from step zero?
Thank you
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you can always start any task you like as long as the necessary previous tasks have written their output. However, there is no intermediate output to disk in tasks 180 (screening) and 185 (BSE Hamiltonian matrix), which are clearly those that take most of the time. You have to make sure that these tasks will complete within the allocated time.
Best regards,
Markus
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello all,
I am a new ELk user using Bethe Salpeter equation for the optical properties of materials. Since the calculations are very time consuming and the tasks perfomed using a high performance computing cluster were incomplete due to the alloted timeslot. Is it possible to resume the computation from the previous run and not performing all the tasks from step zero?
Thank you
Hi,
you can always start any task you like as long as the necessary previous tasks have written their output. However, there is no intermediate output to disk in tasks 180 (screening) and 185 (BSE Hamiltonian matrix), which are clearly those that take most of the time. You have to make sure that these tasks will complete within the allocated time.
Best regards,
Markus