Geometric optimization hangs with no error.

[Max Nishibuchi]

Hi guys,

I'm new to CP2K but not new to DFT methods in general. I have been trying to perform a basic geometry optimization on a styrene molecule and am finding that the simulation will run for several optimization steps, but it never finishes. 

The geometry optimization will simply hang in the middle of the optimization with no input error provided regardless of the PRINT_LEVEL parameter I set. I've included the input file here. If it makes any difference, I am running this using the CUDA docker image (v2023.1) on an H100. I don't believe that this is an OOM error, as memory usage during the optimization on both the GPU and CPU is far, far below their maximum capacities. 

Is there anything I can use besides PRINT_LEVEL to diagnose what is causing my simulations to hang? 

[Krack Matthias]

Hi

 

Firstly, I would make sure that your test input runs smoothly on a standard CPU (cluster) system.

Note, that there are CP2K containers available for the latest release v2024.1 including containers for P100 on docker hub.

 

Matthias

 

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[Max Nishibuchi]

Thank you very much Matthias, I was able to get the calculation to converge using one of the recent CPU docker images. 

However, I'm still not entirely sure how to go about diagnosing the issue with the GPU image. Is PRINT_LEVEL the only way to adjust how much information is written/output by the program? 

Kind regards,

Max

[Krack Matthias]

Hi

 

You can also set the keywords TRACE or only TRACE_MASTER in the section &GOBAL to get more information printed during a run.

 

HTH

 

Matthias

 

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