[DFTB-Plus-User] Error allocating memory

[Bálint Aradi]

Dear Pasan,

I wondering, where the rather big allocation comes from. Do you have 
many k-points in your system? (Usually, for such big systems a 
Gamma-only calculation is sufficient).

Best regards,

Bálint

On 05.01.22 15:57, Pasan Henadeera wrote:
> Dear developers and users,
> 
> In order to check if DFTB+ can be used to evaluate the system sizes 
> relevant for my study within the available computational resources, I 
> tried to do a bulk simulation for Si. Initially I started with 64 atoms, 
> which went perfectly well. However when I increased my system size to 
> 1728 atoms, I received the following error message
> 
> In file 
> '/mnt/scratch/aradi/gnu-mkl/dftb+/src/dftbp/dftbplus/initprogram.f90', 
> around line 4665: Error allocating 294107480064 bytes: Cannot allocate 
> memory
> 
> Does this happen because I am working with the executable without 
> compiling DFTB+ on my system. Also, I have only 32GB of memory in my system.
> 
> 
> 
> Thank you
> -- 
> Best regards
> Pasan Henadeera
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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