[CP2K-user] [CP2K:17924] CP2K Hangs for CellOpt+kpoints in certain systems.

[Krack Matthias (PSI)]

Hello Nick

The failures are possibly caused by the keyword WAVEFUNCTION COMPLEX. I observe that the regression test QS/regtest-kp-2/cc2.inp often fails because of this issue<https://github.com/cp2k/cp2k/issues/2117> related to zgemv of OpenBLAS.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nicholas Winner <nwinner at berkeley.edu>
Date: Saturday, 22 October 2022 at 01:17
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:17924] CP2K Hangs for CellOpt+kpoints in certain systems.
Hello all,

I'm doing some cell optimizations using kpoints with CP2K. I have never had a problem with the geo_opt module, but cell_opt is hanging very often for a number of systems.

Usually, the calculation will proceed for 1-3 optimization steps, and then it will hang at the start of a new SCF loop. I have found that sometimes the behavior is fixed by using direct_p_mixing instead of broyden_mixing, but this is not a consistent fix.

I've noticed the problem using both v9.1 and v2022.1, I've also tried a build on 3 different clusters and found the same behavior.

Does anyone have experience with this and can offer advice? I've attached an example for Argon, which has this problem very consistently. The output goes until the calculation gets stuck.

Thanks,
Nick
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