[Pw_forum] 2Gb file limit in PWSCF

[Konstantin Kudin]

--- Francesco Antoniella
<francesco.antoniella at aquila.infn.it> wrote:

> so the LAM daemon will start 4 processes on the same
> node, but beware
> the memory: if you want to scale the files you must
> use -pools so you
> will multiplicate the raw memory occupation.

 OK. So it will use more memory. What about speed? Are
these these gonna start in parallel, or will they be
serialized?

> P.S.:Wath are you doing with this huge wfc file? A
> thousand k points on
> a supercell??

 It is just a 3x3x3 supercell for Mg with 1 atom taken
out (53 atoms total). The cutoff is 28. Ry, nbndx=477,
nbnd=64,natomsfc=477,npwx=20727,nelec=106.0,nkb=212,ngl=6878

 The k point grid is {4 4 4 1 1 1}, so the total
number of k points after the symmetry is 52.

 Perhaps I am missing some obvious parameter that can
reduce that file size?

 I was gonna let this thing run for a few days on a
local machine. Now it is probably better to go to a
bigger system, and run true multiprocessor.

 Kostya

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