[CP2K-user] [CP2K:18507] "Problem moving file" when writing wfn files

[Théo Cavignac]

Hello,

I am trying to learn CP2K, and I am stuck with an error that I cannot
understand that looks like this:

    Trying to move ...wfn to ....wfn.bak-1.
    rename returned status: -1

The same error is repeated more than once
Followed by a crash.

    forrtl: error (76): Abort trap signal

I got the same error on a basic sample extracted from the CP2K
test suite, as well as my actual work case. I am running cp2k.popt on a
cluster with one or two nodes of 48 cores using Slurm.

The crash happens at the end of the m_mov routine of
src/base/machine_posix.f90.

According to the POSIX manual, rename (the C version at least) always
return -1, but the binding in the same file label the result code errno.
Sadly, even assuming that it somewhat get the global errno (I don't know
much about Fortran-C interop), -1 (or any unsigned equivalent of if) is
not a valid errno value.

I checked for permission problems, or size limits, but I don't see
anything wrong with that. However, I think there might be more than one
process trying to do the same m_mov concurrently, creating a race
condition where some of them try to move a file that does not exist.

So, I don't know what to do next to debug the issue.
What is the relevant info on the MPI context in the output?
Could it be some library mismatch with the MPI implementation?
What should I check to make sure I am not misusing CP2K?

Best regards,

Théo CAVIGNAC

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