[CP2K-user] [CP2K:16193] Re: stress tensor calculations hanging

[Matt Watkins]

Hello,
I'd suggest the problem is likely 
    STRESS_TENSOR NUMERICAL
this is a finite difference approximation to the stress tensor and is 
massively expensive. Use ANALYTICAL if possible. 

SCAN might need a very high cutoff for sensible stress tensor calcs too.
Matt

On Thursday, 4 November 2021 at 12:24:42 UTC martin.... at gmail.com wrote:

> 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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