[CP2K-user] [CP2K:16183] stress tensor calculations hanging

[martin....@gmail.com]

Hello all,

I am continuing some work a masters student previously did on a layered MOF 
material. Calculations run smoothly with PBE-D3 for cell optimisations and 
NVT MD, but hang (until walltime runs out, without erroring out) after a 
small number of steps for NPT. Running TRACE TRUE on these jobs 
consistently shows the last line as an mpi communication (17    905 
mp_alltoall_z11v       start Hostmem: 818 MB GPUmem: 0 MB)

I have tested the same calculation on different HPCs and versions of cp2k 
(5.1 through to 8.1, albeit all using central installs of mpi) and run into 
the same issue; is this just an mpi issue or is there anything i can try on 
CP2K's end?

Interestingly, trying cell optimisations using SCAN (CP2K 8.2) also leads 
to hanging (same endpoint for TRACE) after the first SCF cycle runs to 
completion. I have attached inputs for the pbe-d3 NPT run and SCAN geo-opt.

Best regards,
Martin

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