[ase-users] CP2K calculator hangs

[Glen Jenness]

Eric,
I found with VASP that the python is being executed while the VASP
executable is still cleaning up, resulting in oddities such as partial
inputs, "node is busy" messages from the queue, etc.  In these cases, a
pause of a few seconds is all that is needed (I use 5s).

Glen

On Wed, Mar 16, 2016 at 10:27 AM, Eric Hermes <ehermes at chem.wisc.edu> wrote:

> Hello,
>
>
>
> I have been trying for some time to get CP2K to work on our campus cluster
> with ASE. While I have managed to finally produce a working executable that
> doesn't segfault or buffer overflow (pro tip: use the GNU compilers plus
> OpenMPI), I am running into a persistent issue where the CP2K calculator
> seems to hang after a period of time. Specifically, what is happening is
> that the calculator initializes and runs properly at first, but if I am
> performing a geometry relaxation (and presumably AIMD, though I haven't
> tried this), the calculation will randomly hang after some number of ionic
> steps. The cp2k_shell executable and the python script are both still
> running on the compute nodes, but the calculation does not proceed.
> Occasionally, but not always, the "inp" file produced by the ASE calculator
> will be incomplete, usually truncated in the middle of the atomic position
> declarations. I worry that this issue is being caused by something like a
> race condition in the communication between ASE and the cp2k_shell
> executable. Does anybody have any insight into this issue? I am going to
> continue debugging this by putting a sleep(0.1) statement at the end of the
> _send() function in the CP2K class, but since the hangs seem to happen at
> random after several hours of working just fine I'll have to wait and see
> whether this actually does anything.
>
>
>
> Eric
>
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>



-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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