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pqcxms idles when SCC not converged #3
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I agree, this looks like a pqcxms issue. The script itself did not change between versions (or between QCEIMS and QCxMS), so this issue might be valid for all previous versions of the program as well. |
I think this is solved because I did not observe this issue anymore. |
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Hi,
this is an issue for the CID and EI calculations on a NUMA node for the provided tetrahydrofuran (CID) and 2-chloroethanol (EI) example (QCxMS V5.0.2). For some trajectories and error occurs: "SCC not converged". In such a case the pqcxms bash script is still running, but there are no further qcxms childs spawned and no CPU activity is observed. The directory files below state that the process is "running" when it actually is not and just idles for an unlimited time.
qcxms.out file:
and qcxms.out
Running the input coordinates again, will not result in any error and the MD is just fine. So the error itself can not be easily reproduced. When the SCC not converged error occurs the last line in the xtb.tmp file and qcxms.out file contain the " SCC not converged" statement. That means the program should write the FINISHED file or the bash script itself needs to be adapted to read the SCC error and trigger the next run. That means the specific convergence error does not need to be resolved, just the program or the pqcxms.sh bash script need to be adapted in a way to handle this error.
This is not a problem when a scheduler is used with a specific termination time, but its an issue with single PCs or workstations or NUMA nodes. The pqcxms.sh script can not process further and just hangs.
Cheers
Tobias
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