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ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project
MIT License
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Change of ALGO to Normal in protocols? #37

Closed ezpzbz closed 3 years ago

ezpzbz commented 4 years ago

So far, I observed quite often that the Fast has been changed to Normal during the workchain run. I need to create a database showing the statistics of this change. If it would be much in the favor of Normal, then we may have it as default in the protocols.

ezpzbz commented 3 years ago

Out of 1350 VaspMultiStageWorkChain in the database, more than half of them has changed the ALGO to Normal during running the workchain. It means that 619 calculations stayed in queue, could not pass the sanity check, and returned to queue. Considerin the queue and computational time, it seems reasonable to me to have the default ALGO as Normal. It may increase the computational time a bit but not as runnig a seprate calculations. The latter also would increase size of database and repository. image