[CP2K-user] [CP2K:19903] 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? 

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