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

Johannes Meusburger - STFC UKRI Johannes.Meusburger at stfc.ac.uk
Thu Nov 25 10:23:53 CET 2021


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


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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211125/4d4596b4/attachment.html>


More information about the users mailing list