Unexpected Fortran runtime error associated with legacy algos

[adamhorvath99]

Dear Developers,

We have a problem, which I have not seen in the report page. It does not occur every time, but eventually like 1 out of 5 runs. If the job is submitted again, it might finish successfully. We use the following version: Version 3.0.2, Fri, 27 September 16:49:34, 09/27/2024 commit (a71e303) compiled by 'usr@fv-az570-301'.

Here is the slurm error: At line 1003 of file /home/runner/work/crest/crest/src/legacy_algos/confscript2_misc.f90 Fortran runtime error: End of file

Error termination. Backtrace: #0 0xcee6c0 in ??? #1 0xcee969 in ??? #2 0xcef59f in ??? #3 0xd12c6b in ??? #4 0xd3f6a4 in ??? #5 0xd402ca in ??? #6 0x6fdf55 in remaining_in_ at /home/runner/work/crest/crest/src/legacy_algos/confscript2_misc.f90:1003 #7 0x6fe23a in sort_and_check_ at /home/runner/work/crest/crest/src/legacy_algos/confscript2_misc.f90:1046 #8 0x534138 in crest_multilevel_oloop_ at /home/runner/work/crest/crest/src/algos/search_conformers.f90:403 #9 0x53a2c7 in crest_search_imtdgc_ at /home/runner/work/crest/crest/src/algos/search_conformers.f90:135 #10 0x7d2774 in confscript2i_ at /home/runner/work/crest/crest/src/legacy_wrappers.f90:148 #11 0x40e48b in crest at /home/runner/work/crest/crest/src/crest_main.f90:240 #12 0x408f7e in main at /home/runner/work/crest/crest/src/crest_main.f90:26

[pprcht]

Hello, This error message tells that the ensemble is empty after attempting geometry optimization. Chances are very high that this is a theory issue rather than a program bug, meaning the xTB level (or whichever you used) may not produce sensible results at this point. Please check the last crest_rotamers that has been produced and try to see what happens if you re-run optimization manually with the same level of theory and --mdopt

[github-actions[bot]]

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