CP2K stops with “Problem moving file” during xTB-DFT-MD simulation

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Hasan Tunçer

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Apr 27, 2026, 11:34:25 AM (3 days ago) Apr 27

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Hello,

I am running an ONIOM-like xTB-DFT-MD simulation in CP2K. After a fairly long run, sometimes even after around 4000 steps, the calculation stops with the following error:

"Trying to move RuWOC_ONIOM-RESTART.wfn.bak-1 to RuWOC_ONIOM-RESTART.wfn.bak-2.
rename returned status: -1

Problem moving file"

I tried setting BACKUP_COPIES 0, but that did not solve the issue.

Has anyone encountered this problem before, or does anyone know what might be causing it?