"ug for (band, ik_ibz, spin): not stored in memory" ?

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pipidog
Posts: 19
Joined: Wed Apr 15, 2015 1:05 am

"ug for (band, ik_ibz, spin): not stored in memory" ?

Post by pipidog » Mon Apr 03, 2017 7:20 am

Hello all,

I'm running cRPA calculation. If the SCF ground state is non-magnetic (nspinor=1, nspden=1, nsppol=1), everything is fine.
However, when I use spin-polarized (nspinor=1, nspden=2, nsppol=2) calculation, I always got error message:

ug for (band, ik_ibz, spin): 11 1 2 is not stored in memory!

looks like a MPI problem. If I use a serial run, the problem is gone.

Any suggestion about how to solve the problem?

Thanks!
pipidog

amadon
Posts: 45
Joined: Mon Aug 24, 2009 10:58 am

Re: "ug for (band, ik_ibz, spin): not stored in memory" ?

Post by amadon » Wed Apr 05, 2017 2:33 pm

Hello,

Please post your complete input file and precise the version of ABINIT you are using.

Best regards
Bernard
Bernard Amadon
CEA
France

pipidog
Posts: 19
Joined: Wed Apr 15, 2015 1:05 am

Re: "ug for (band, ik_ibz, spin): not stored in memory" ?

Post by pipidog » Wed Apr 05, 2017 9:34 pm

Hello Bernard,

To reproduce the error is easy (abinit 8.2.2).
Just add the following input variables in the tutorial file tucrpa_2.in (example of SrVO3):
nspinor 1
nspden 2
nsppol 2
spinat
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0

Apparently it won't change anything of the but just allow spin up and down to polarize (although the magnetic
moments remain 0 here !). Then in the cRPA calculation (dataset 4 in the tutorial file, optdriver 4) will always
report error:

--- !ERROR
src_file: m_wfd.F90
src_line: 1785
mpi_rank: 8
message: |
ug for (band, ik_ibz, spin): 21 5 1 is not stored in memory!
...


I also tested other systems and the problem is the same. nspden=2 and nsppol=2 will always trigger error like this.
However, serial calculation (i.e. only use single cpu) works fine. So I believe it a MPI issue. Any suggestion?

Shu-Ting Pi
UC Davis

amadon
Posts: 45
Joined: Mon Aug 24, 2009 10:58 am

Re: "ug for (band, ik_ibz, spin): not stored in memory" ?

Post by amadon » Wed Apr 26, 2017 9:38 am

Dear Shu-Ting,

It is indeed a reported bug, I will be corrected in the next version.
Thanks a lot for outlining it !
Best regards
Bernard
Bernard Amadon
CEA
France

andyamygto
Posts: 42
Joined: Tue Nov 26, 2019 12:50 am

Re: "ug for (band, ik_ibz, spin): not stored in memory" ?

Post by andyamygto » Wed Nov 04, 2020 9:08 pm

Dear Users,

I also met this problem in 9.2.1 version.
Is this still an issue?

Regards,
Andy

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