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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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How do I check if n2p2 is installed correctly? #152

Open omorrison1 opened 2 years ago

omorrison1 commented 2 years ago

Hello,

I recently installed N2P2 on a new computer and I have been encountering errors, that indicate tha the scaling.data file cannot be found.

When I check the error files I see the following:

It looks like opal_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during opal_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer):

opal_hwloc_base_open failed --> Returned value -5 instead of OPAL_SUCCESS

How can I confirm that n2p2 is installed correctly?

Thanks, Oliver M

philippmisof commented 2 years ago

You need to provide more information. What did you try to do? Which of n2p2's tools did you use? Did you test it with an example or your own data set? What operating system are you using? Also, which error indicates a missing scaling.data file? Because I can't deduce this from the error output you posted.

In order to see if n2p2 is working as expected, it needs to pass the build process without any errors and should in principle work with the examples given in this repository.

omorrison1 commented 2 years ago

Sorry for being unclear.

I was not requesting that you debug the specific errors that I mentioned. I am using N2P2 alongside some other python packages and I did not want to confuse matters with errors that may be linked to other those other packages.

I was just wondering if there was sort of routine testing script I should be running to confirm that everything is installed correctly. In future, I will test n2p2 against the examples. Thanks for your help.

philippmisof commented 2 years ago

Thank you for the clarification. If you run into any problems with n2p2 although the examples seem to work, and you suspect the error to be hiding inside n2p2, let us know.