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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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nnp-predict #174

Closed ZengZezhu closed 1 year ago

ZengZezhu commented 1 year ago

Hi,

I just noticed that nnp-predict can only predict one configuration for each time, is it possible to predict multiple configurations in input.data at once? For example, I want to check the accuracy of NNPs to predict some (e.g., 100 configs) testing configurations, it is inconvenient to use nnp-predict one by one. Many thanks for your help in advance.

Cheers, zezhu

singraber commented 1 year ago

Hello!

That's what the tool nnp-dataset is good for, e.g. like this:

mpirun -np 16 nnp-dataset 0

This will compute the predictions for all structures in input.data while distributing the work onto 16 MPI tasks. The 0 argument tells it not to shuffle the structures internally. Enabling this with 1 may yield better load balancing but the output order will then also be randomized.

Best, Andreas

ZengZezhu commented 1 year ago

Thank you Andreas! I got it.

Cheers, zezhu