[Wien] lapw2c tries to read an anomalous amount of data

[Gavin Abo]

What Fortran compiler did you build WIEN2k with?  It might also be an 
issue from the compiler.  You may reference past ifort posts in the 
mailing list such as:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17253.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html

If ifort, you might try compiling with -O0 and/or -assume 
nobuffered_io.  You might also try a different compiler version (e.g., I 
heard in one case off the mailing list that many calculations worked 
fine but then a single calculation with larger files that had WIEN2k 
built with 2018.3.222 crashed but then it worked fine when built with 
2017.2.174 on the same system) or compiler (e.g., gfortran instead ifort).


On 7/2/2019 11:10 AM, Luc Fruchter wrote:
> I am facing a problem with lapw2c on a machine running the 18.2 
> version of Wien2k. I suspect this is a machine problem, rather than a 
> Wien2k one, but would like to be sure:
>
> As lapw2c runs in parallel in a cycle, the lapw2c processes will all 
> try to read a very large amount of data from the disk (several hundred 
> Gb), so keeping the system busy endless.
>
> As the input files for lapw2c (.energy, .vector) are only a few Gb, 
> this reading of hundred Gb seems suspect, and rather a disk problem. 
> However, all lapw2c routines experience the same problem when run in 
> parallel, which I would not expect if the reading of one file was 
> problematic.
>
> On the other hand, the first cycles ran without any trouble.
>
> Thanks