Question: Failing of most of the automated tests

[Moritz Baumgarten]

Hello everybody,

I'm very new to hande and ran into a problem after (seemingly successful) compilation with gfortran (from gcc 12.2.0) on MacOS Montereyx 12.2.1. 

When running the test_suite, it seems that the calculation abruptly stops after some iterations.

I attached a print of the standard output generated by '$ testcode.py -vv' as well as the test.out file, for the very first example in 'hande/test_suite/ccmc/np1/Ne-RHF-cc-pVDZ-Lz-CAS8_12-CCSDT/'. 

I'd appreciate any hints on how to fix this and I'm happy to provide further information if needed. 

Best wishes,

Moritz

[Moritz Baumgarten]

Here also the test.out, which wasn't attached earlier.

[william.zeller...@gmail.com]

Hey Moritz,

I think I need some more information to help you out here.

Could you post the "test.err" file generated by testcode for your specific example?

This is presumably in the same location you collected the test_log.txt file posted above.

Additionally, have you tried to run one of the problematic inputs manually from the terminal, was it able to run to completion in this case?

Regards,

Will

[Moritz Baumgarten]

Hi Will,

Thank you for looking into this. Interestingly, the test.err file is empty. I did try to run the first example manually and everything seemed to work without abrupt termination.

Regards,

Moritz

[Alex Thom]

Perhaps enabling a debug compile will help?

[Moritz Baumgarten]

The problem seems to be resolved now: 

before running testcode.py, set 

$ export GFORTRAN_UNBUFFERED_ALL=1 

Thanks Will!