[ERROR] trying to allocate an array of size -1208014592 that could not have been intended.

[KejunLi]

Hi TDEP developer,

I was able to extract force constants after VASP AIMD. Then I was about to plot phonon DOS. The command I used for phonon DOS was

phonon_dispersion_relations --dos

Then I got the following error
ERROR: trying to allocate an array of size -1208014592
that could not have been intended.
file: type_phonon_dispersions_generation.f90
line: 332

The command is in the file job, and the log of phonon DOS is qe.276357. All necessary inputs are attached.

Please take a look. Thanks for the kind help in advance.

phonon_dispersion_dos.zip

[OrbitalC]

Hello

Looking at the input files (it's quite a large unitcell) and the error, I think that it is a memory problem. You should try to increase the number of task-per-node in your job

[flokno]

you can also try to start from a smaller q-point mesh via --qpoint_grid and track the memory consumption

[KejunLi]

Thank you for the suggestions! I will try and let you know whether it works.

[KejunLi]

I got the phonon dos using --qpoint_grid from 2x2x2 to 16x16x16. When the qpoint grid is up to the default 26x26x26 the calculation fails. I don't find the memory information in the log file. And by seff JOB_ID I found the memory used was actually small, about tens of MB, not expected. Could you tell me how to check the memory used in TEDP DOS? Also I found that the phonon DOS seemed not right compared to phonon dispersion and as you can see it changes a lot from nq222 to nq161616.

phonon_dos_nq888.zip

[flokno]

Ok I think it is in integer overflow. We'll look into it