QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Alireza on August 24, 2021, 09:46

Title: 16 GB of memory not enough to plot a band structure from DFTB calculation!
Post by: Alireza on August 24, 2021, 09:46

Dear all,

I am using QATK v2020.09 on Debian GNU/Linux 9 / Kernel 4.9.0-14-amd64  / CPU Core(TM) i7-6700 /16BG Memory /16 GB swap
I did the following calculation

I have computed the FatBS and PDOS of a twisted bilyaer MoS2 which contains 1300 atoms in unit cell.

The results of the calculation can be found here here (https://cloudstore.zih.tu-dresden.de/index.php/s/WZ8RBRwPmsBS2QC) (the link will expire in a month)
From the computed data I try to plot the fat band using the following procedure

In the GUI, from the electronic properties section, when I choose the FatBand Analyzer, the proper window open. When I either try to save .hdf5 file after editing, or merge with PDOS plots, the ATK ran into crash.

The plotting process takes more than 16 GB  and finally craches with the following log

Traceback (most recent call last):
  File "zipdir/NL/GUI/Graphics/Plotter/PlotView/PlotView.py", line 384, in save
  File "zipdir/NL/IO/NLSaveUtilities.py", line 474, in nlsave
  File "zipdir/NL/IO/HDF5.py", line 840, in writeHDF5Group
  File "zipdir/NL/IO/Serializable.py", line 265, in _getVersionedData
  File "zipdir/NL/IO/Containers.py", line 179, in getValue
  File "zipdir/NL/GUI/Graphics/Plotter/IO/Plot.py", line 16, in pack
  File "zipdir/NL/IO/Containers.py", line 675, in pack
MemoryError


Cheers, A

Title: Re: 16 GB of memory not enough to plot a band structure from DFTB calculation!
Post by: Jess Wellendorff on August 27, 2021, 13:18

Dear Alireza,

thanks for diligently reporting this issue to us. We will try to reproduce it and get back to you.

Regards,
Jess

Title: Re: 16 GB of memory not enough to plot a band structure from DFTB calculation!
Post by: Alireza on September 15, 2021, 12:21

Dear Jess,

Any update?!

Title: Re: 16 GB of memory not enough to plot a band structure from DFTB calculation!
Post by: Petr Khomyakov on November 8, 2021, 11:35

You might try using threading as discussed in this post: https://forum.quantumatk.com/index.php?topic=7126.msg29011#msg29011.

Title: Re: 16 GB of memory not enough to plot a band structure from DFTB calculation!
Post by: Alireza on November 9, 2021, 12:47

Thank you Petr for your response but I did not really get it!
Using threading for plotting the results?
I have a problem when I click  FatBand Analyzer and try to merge data with PDOS, not have problem with running calculation!

Cheers, A