[QE-users] a possible bug in QE 6.2.2

[Ranasinghe, Jayangani]

Dear QE community
I am using qe 6.2.2 for calculating electron relaxation time using with the epw package. This calculation needs scf, ph, nscf and epw programs to run to the given order. Because of this calculation is computationally demanding and has many factors to optimize to get a convergent result, I wanted to use three different supercomputer clusters. In order to check the consistency of the result I ran the same calculation on the three computers. However, I noticed the memory usage on each cluster is totally different.
Computer 1:
Memory Utilized: 8.36 GB (estimated maximum)
> Memory Efficiency: 2.23% of 375.00 GB (187.50 GB/node)
Computer 2:
Memory Utilized: 51.64 GB (estimated maximum)
> Memory Efficiency: 183.62% of 28.12 GB (1.76 GB/core)
Computer 3:
>Memory Utilized: 174.14 GB
> Memory Efficiency: 93.36% of 186.52 GB

Further, ph.x calculation is crashed in the third computer. This program needs to create 10 madyn files for my input. However, the third computer generated only 4 matdyn files, but it finished the ph.out file without any crashing. In the other two computers, this did not happen (but still the memory usage is different).

Our computer support says this could happen due to a bug in the QE program. Could you please let me know if there is a problem in this version of QE or any other reason for the issue. Thank you.

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