Poblem with large number of fragments in BSE calculation

[tolsen]

Hi

I am running a BSE calculation (diagonalization solver) on a system with 721 irreducibble kpoints (3 valence and two conductions bands). I use yambo -S and initially the calculation proceeds well and writes the BS_Q1_00XXX_00XXX fragments in the SAVE directory. However, the calculation seems to crash when then number of subdirectories in the SAVE directory reaches 100000. I get

<---> [05.02] Main loop


<---> BSK | | [000%] --(E) --(X)
P01: [ERROR] STOP signal received while in :[05.02] Main loop
P01: [ERROR][NetCDF] No such file or directory

I think that not using the -S option will also give trouble. Is there a way group the fragments? Or is the problem related to something else?

BR
Thomas Olsen
Post Doc
Technical Unversity of Denmark

[myrta gruning]

Hallo Thomas

Which version of the code are you using? Why are you speaking about subdirectories? This was the case for old versions of the code, in the more recent ones there is a file per each fragment. It was changed just because OS can handle a limited number of directories. If this is the case I would suggest to use a more recent version of the code.

Regards,
Myrta

[tolsen]

Hi Myrta

I am using version 3.2.1 Revision 426. Is this version to old? The SAVE directory contains a lot of BS_Q1_00XXX_00XXX folders, each of which contaions a ndb.fragment file.

BR
Thomas

[myrta gruning]

I am using version 3.2.1 Revision 426. Is this version to old? The SAVE directory contains a lot of BS_Q1_00XXX_00XXX folders, each of which contaions a ndb.fragment file

Hallo Thomas

I am afraid it is for your purposes. I recall the system of creating a subdir for each fragment had to be changed just because it won't work on several operating systems when having too many fragments (=too many subdirs).
At present (3.2.3) each fragment corresponds to a file (I think this change was even introduced in 3.2.2.), and the problem you met should be solved.
As well there other adds and changes that may be interesting for you (see News on Yambo webpage)

Best,
Myrta

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