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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Crest is terminated without giving error msg #209

Closed chem-ys closed 5 months ago

chem-ys commented 11 months ago

It works with the small monomer system, but when I do the same calculation with the large two molecule (~150atoms) It does not give me the results(crest_conformers.xyz) only giving the crest.out without error msg. I attached the run.sh and job script files. and with the working_well.xyz it works fine but with the trouble_one.xyz, calcualtion dies..

run.sh.txt YS_YSP3_Sx4_MCNC4.job.txt working well.xyz.txt trouble_one.xyz.txt trouble_one_crest.out.txt working_well_crest.out.txt

pprcht commented 11 months ago

Hi, Something about the initial xtb calculations seems off in your printout. First of all, the xtb printout shouldn't be there, but second it fails to perform the calculations for some reason. If the latter is true for all subsequent xtb calculations there won't be any output processable by crest. That said, I get both of your systems to run and can't reproduce this error. Have you tried using newer versions of the programs? Newer versions of both crest and xtb are available.

github-actions[bot] commented 5 months ago

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.