[Wien] using wien2k on shared Lustre file system

[Laurence Marks]

Bluntly, the system administrators did their tests wrong. Wien2k does not
do extensive data exchange, i.e. use the file system as virtual memory. I
suspect that they did some simple test on a bulk system with many k-point,
not using SCRATCH, then incorrectly extrapolated. (They might also have
used bad compilation options.)

Persuading them that they made a mistake may not be simple.

We have run Wien2k on Stampede. It was OK, but the memory per core was too
small for big jobs. (They may have fixed that.) I am cc'ing a student who
has used it most, she can add more information.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Feb 20, 2018 1:05 AM, "Katherine Reed" <kireed at g.hmc.edu> wrote:

Hello,

I am hoping to run wien2k on Stampede2 at the Texas Advanced Computing
Center (TACC). The system administrators are concerned because tests of
wien2k on the system have shown it to be problematic because it does data
exchange via the shared Lustre file system and this can easily crash the
file system, which is not designed to handle many, frequent reads and
writes by many processes. Does anyone have a suggestion to work around this
issue? Is there a solution other than to change systems?

Thanks,
Kate Reed
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