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nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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Error on DFT energy calculation #1020

Closed nazlicarpa closed 1 month ago

nazlicarpa commented 1 month ago

I am getting error when I submit the dft energy calculation.

I am using this command to gaining access to the NWChem software: module load NWChem/7.2.2-intel-2023a

I attached input file (in.txt), output file (out.txt) and the error message as a picture.

Could you help me to solve this error? Thank you so much!

Screen Shot 2024-09-24 at 11 00 04 AM

out.txt in.txt

edoapra commented 1 month ago

Could you edit the input file and add as very first line start ?

https://nwchemgit.github.io/Start_Restart.html#start-restart

I cannot reproduce this failure. Therefore it can be due to some restart issues (as the output file shows you are doing a restart) or to installation issues.

By setting the input as start, one could avoid restart problems

nazlicarpa commented 1 month ago

@edoapra I added and tried again. However, I got the same problem again. Could you send me your input file, if it is okay for you?

edoapra commented 1 month ago

It sounds like an installation problem to me. Anyhow, you could download one of the example input file with the command

wget https://raw.githubusercontent.com/nwchemgit/nwchem/refs/heads/master/QA/tests/h2o_opt/h2o_opt.nw
nwchem h2o_opt.nw

and the run nwchem.

By any chance, is either docker or singularity/apptainer installed on the computer you are using?

edoapra commented 1 month ago

Closing issue for lack of feedback provided