Sometimes the simulation stops for different reasons. Sometime I need to pause simulations. 1- How should I pause and 2-How should I resume the simulation?
Many thanks,
Dear Dr Neeraj,
There is just Stop option. When I am stopping the job, it faces with Error and can not be resumed. then I need to rerun the calculation.
You should be able to save intermediate results of a calculation when you check the box "Return complete check file" in the "Job Control - More" tab.
When you want to restart the calculation, include the command "Continuation: Default" in your *param file, and run the calculation via the "Files - Run files" option.
Dear Dr Bahmani,
What kind of calculation are you doing? In general Castep uses the .check or .castep_bin file to restart a calculation, and these are only written at certain points of a calculation; for example if you're doing a geometry optimisation then the check file is written every 5 iterations by default, though you can change it via the parameter keyword "num_backup_iter" (in the .param input file).
If you don't have a .check or .castep_bin file then you won't usually be able to get Castep to restart, because it doesn't have enough data from the previous calculation.
All the best,
Phil Hasnip
(Castep developer)
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms