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.meusbur...@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@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 > > This email and any attachments are intended solely for the use of the > named recipients. If you are not the intended recipient you must not use, > disclose, copy or distribute this email or any of its attachments and > should notify the sender immediately and delete this email from your > system. UK Research and Innovation (UKRI) has taken every reasonable > precaution to minimise risk of this email or any attachments containing > viruses or malware but the recipient should carry out its own virus and > malware checks before opening the attachments. UKRI does not accept any > liability for any losses or damages which the recipient may sustain due to > presence of any viruses. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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