[QE-users] DFT + U phonon calculation keeps on crashing at same mode

[Paolo Giannozzi]

It is close to impossible to find a problem that occurs after many hours on
256 processors. Something you might try is to recompile with debug options
(./configure --enable-debug). No warranty it will produce anything useful,
though

Paolo

On Thu, Nov 25, 2021 at 10:24 AM Johannes Meusburger - STFC UKRI <
Johannes.Meusburger at stfc.ac.uk> wrote:

> Dear all,
>
> I just wanted to ask if anyone knows why my calculation keeps on crashing
> at the same mode and could suggest a solution.
>
> All the best and many thanks,
>
> Johannes
>
> ISIS/Diamond/University of Exeter
> ------------------------------
> *From:* Meusburger, Johannes (SDC,RAL,ISIS)
> *Sent:* Thursday, November 4, 2021 11:13 AM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* DFT + U phonon calculation keeps on crashing at same mode
>
> Dear all,
>
> I wanted to compute the phonon frequencies for FeSO4 x 4H2O at the gamma
> point at the DFT + U level. However, the calculation keeps on crashing at
> the same mode (i.e. Representation # 115 mode # 117). ph.x does not show
> any error but my cluster's error file states:
>
> cpu-bind=MASK - cn044, task  0  0 [80073]: mask 0xffffffffffffffff set
> mlx5: cn053.scarf.rl.ac.uk: got completion with error:
> 00000000 00000000 00000000 00000000
> 00000000 00000000 00000000 00000000
> 00000019 00000000 00000000 00000000
> 00000000 00008813 08027c5f 678857d3
> [[55717,1],192][btl_openib_component.c:3645:handle_wc] from cn053 to:
> cn054 error polling LP CQ with status REMOTE ACCESS ERROR status number 10
> for wr_id 3f7e980 opcode 1  vendor error 136 qp_idx 0
>
> The same calculation at the LDA level (without Hubbard U) completed
> without any problems.
>
> I have attached the pw.x and ph.x input and output files for the DFT + U
> calculation. Any help to resolve this issue would be very much appreciated.
>
> Many thanks and all the best,
>
> Johannes Meusburger
> ISIS/Diamond/University of Exeter
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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