Restart an CREST conformational search #764
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AkhileshKSharma
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I have a 500 atom system and I was performing CREST-conformation search. The MTD simulations were finished and 2/3 of geometry optimization (6000) were complete (calculated based on number of xtbopt.xyz files in TMPCONFxxxx folder). Due to an issue on node, the job got terminated.
Is restart possible?
How can I proceed further.
Thanks in advance for any help.
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