On Wed, Aug 26, 2020 at 5:05 PM Ranasinghe, Jayangani <jir...@mail.usask.ca> wrote:
I am using qe 6.2.2 for calculating electron relaxation time using with the > epw package. > really? there is no such version: qe 6.2.1 maybe? About your problem: the 6.2.1 version is almost 3 years old. Nobody has the time to look for bugs in an old version. By the way: memory leaks are often the result of sloppy coding, but sometimes compilers or libraries are responsible Also note that the true amount of memory used by a code is one of the deepest mysteries of IT. Paolo > 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. > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > 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 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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