[CP2K-user] [CP2K:16194] Re: stress tensor calculations hanging

[martin....@gmail.com]

Hi Matt,

Good catch, i thought i was running with analytical for all my 
calculations. I've been testing 3 different parametrisations of SCAN: 
D3-BJ, D3, and rVV10; the D3 run with analytical stress tensor however does 
seem to run into the same issue as the other 2 using numerical. I'll retry 
the other 2 with analytical and see whether that leads to a difference.

Regarding the cutoff, i've followed the approach on the cp2k website 
(https://www.cp2k.org/howto:converging_cutoff) while also keeping an eye on 
the charge density on the r and g grids. The energy does not tend towards a 
converged value while the charge density on grids is constant at ~1.0E-08 
across cutoffs in the range 500-1200Ry. I'll take a look at forces to see 
whether i get a smoother convergence.

Thanks for your advice,
Martin

On Friday, November 5, 2021 at 2:18:17 PM UTC mattwa... at gmail.com wrote:

> 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
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/de02cd17-dc44-49d9-99ba-8be2439c0ccdn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211105/0855db7d/attachment.htm>