Error of Calculating kgmap

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YuxuanLiao
Posts: 2
Joined: Wed Sep 01, 2021 12:24 pm
Affiliation: The University of Tokyo

Error of Calculating kgmap

Post by YuxuanLiao »

Dear EPW users,

I am running the MgB2 epw example with QE-6.6. I got the following error.
The attachment is my input files and submitted files.
Really appreciate it if someone could kindly give some suggestions on solving the problem.

Best regards,
Y. Liao

Calculating kgmap

Progress kgmap: ########################################
kmaps : 2.99s CPU 0.06s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 24

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 6 PID 432688 RUNNING AT c15u10n4
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 4 PID 762401 RUNNING AT c15u10n3
= KILLED BY SIGNAL: 9 (Killed)
Attachments
epw.zip
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hlee
Posts: 320
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error of Calculating kgmap

Post by hlee »

Dear Y. Liao:

Starting from EPW v5.3.0, we shouldn't use nosym=.true. in nscf.in .
Please check the Releases page for EPW v5.3.0 at https://docs.epw-code.org/doc/Releases.html#epw-v5-3
Parallel version (MPI & OpenMP), running on 1024 processor cores
Number of MPI processes: 16
Threads/MPI process: 64
Additionally, though it is not related to your issue, in general you don't see gain in performance with hybrid MPI and OpenMP parallelism since currently EPW doesn't employ OpenMP.

Sincerely,

H. Lee

YuxuanLiao
Posts: 2
Joined: Wed Sep 01, 2021 12:24 pm
Affiliation: The University of Tokyo

Re: Error of Calculating kgmap

Post by YuxuanLiao »

Dear Lee,

I have solved the problem with your kind suggestions:

> Starting from EPW v5.3.0, we shouldn't use nosym=.true. in nscf.in .

I will also be careful about the OpenMP issue in future calculations.

Thank you so much!

Best regards,

Y. Liao

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