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kiranvad / polyphase

Thermodynamic phase modelling of polymer solutions
MIT License
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meshsize 400 runs out of memory for HTE #2

Closed kiranvad closed 3 years ago

kiranvad commented 4 years ago

hte with 85 solvents and bunch of polymers and small molecules can be run using the following:

cd expts
sbatch slurm_hte.py

which calls from the function in expts/scripts/hte.py. In this function, user can set a mes size. This works for mesh sizes upto 200 for 10 nodes on planex. When invoked with 400 as mesh size, it quickly runs out of memory on each worker because of the necessity to use a large grid on each worker.

For example look at the expts/ccr/err_hte.out at the commit 8542d1cdcafdba19fcd4e8fab2a5f59a87bff4be

kiranvad commented 4 years ago

Turns out we need at least 20 GB memory for this to run. Which is used in https://github.com/kiranvad/polyphase/blob/3e46c33d9a91f6d27a8621f788087c8e1095b1b3/expts/scripts/hte.py#L58 by setting the number of CPUs for each compuation as 5.

I still want to try to ship grid as package as it is used commonly across all the computations.

kiranvad commented 3 years ago

The above method seems to be the only feasible way to do this without changing the API drastically.