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PodewitzLab / PyConSolv

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Memory for Orca jobs #69

Open tanoury1 opened 3 months ago

tanoury1 commented 3 months ago

On more Radu, How can I change the memory for my Orca jobs. One of my freq calcs does not have enough memory and the orca job crashes.

Thanks, Jerry

Lapsis-glitch commented 3 months ago

Hi Jerry,

I will add the option to specify this in the next bugfix release.

I can think of 2 ways to get around it.

1) You run pyconsolv and stop it as soon as the orca calculation begins. Then you can modify the orca input files in the orca calculation folder and start pyconsolv again with the same command.

2) A workaround would be to add the %maxcore XXXX argument to the code, where XXXX is the memory/core. The file you need to change should be in your python environment. For me it is under:

~/miniconda3/envs/PyConSolv/lib/python3.10/site-packages/PyConSolv/misc/filestructure.py

Then you can add the line to the orca template at codeline 53.

Best, Radu