Set up runs on perlmutter

globus-labs / cascade

Fast and reliable dynamic simulations by concurrently learning, auditing, and using surrogates

MIT License

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Open miketynes opened 2 months ago

miketynes commented 2 months ago

[x] request hours
[x] make sure torch runs on GPU
[ ] make sure CP2K runs without the recurrent freezing issue
[ ] benchmark cp2k, torch runs with various settings (particularly CP2k versions)