QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Steven on February 15, 2018, 07:07

Title: How much memory will it require to run the script?
Post by: Steven on February 15, 2018, 07:07

           I am trying to run a script. How much memory will it require? The calculation unfortunately stops in the middle.

Title: Re: How much memory will it require to run the script?
Post by: Ulrik G. Vej-Hansen on February 15, 2018, 08:03

You can use the memory usage function to get a rough idea: https://docs.quantumwise.com/manuals/Types/MemoryUsage/MemoryUsage.html
This is also available in the lower left corner of the Script Generator when setting up the script.

Other than that, the best way is to let it run and see how much memory the process uses.

However, I note that it is PW calculation with a bandstructure. With the beta version of the PW calculator in the 2017 version of ATK, a bandstructure can take some time, so when you say stop, do you mean that it seems to hang, or throws an error and exits?

Title: Re: How much memory will it require to run the script?
Post by: Steven on February 15, 2018, 12:13

Yes it hung up and didn't give any error.

Title: Re: How much memory will it require to run the script?
Post by: Ulrik G. Vej-Hansen on February 16, 2018, 09:58

I tried running it, and I got an error message showing that the job ran out of memory. In order to get an estimate of how much memory is needed per process, you can use the tools I mentioned above.