[CP2K-user] [CP2K:17431] CP2K freeze

[Krack Matthias (PSI)]

Hi Salvatore

You can add the keyword TRACE<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html#TRACE> (or TRACE_MASTER<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html#list_TRACE_MASTER> to trace only the MPI root process) in the &GLOBAL section of the CP2K input to get a more detailed output.
Does the run freeze for any kind of CP2K input? How did you compile CP2K? Could you run the regression test successfully? It is difficult to make any suggestion without further information.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Salvatore Labonia <salvatore.labonia at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 3 August 2022 at 12:35
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17431] CP2K freeze

Hello,
we are facing freeze using CP2K on our HPC cluster.
We have totally 94 Dell server but running cp2k v9.1 compiled with intel compiler and linked with intel mpi library, customer is experiencing running freeze.

No matter the number or the type of involved nodes.

The freeze happens randomly, not at the same interaction number, even using the same running command and the same dataset for input.

Looking at processes status on nodes when freeze occurs, they seem to be running, using CPU but, if we try to attach to any process (and forked children of course), we can see that they all are sitting on a wait system call for data coming (orout going) from (to) a pipe.

No other systems call are run by processes…

Slurm thinks that job is still running.

Killing one of the stuck processes causes the death of orher processes and finally slurm realizes that job has crashed.

Is this behaviour usual in same circumstances (and therefore customer has something to do to avoid it) or could it be caused by some other reason (cp2k compilation, mpi version, intel compilers version)?

Is there any way to have a debugging execution of cp2k/mpi with a more or less verbose output in order to understand at which point/call does the freeze happen?

 Regards

Salvatore
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