The ABINIT Users Mailing List ( CLOSED )

[Katalin Gaal-Nagy <katalin.gaal-nagy@physik.uni-regensburg.de>]

Hi Chun Li,

I am doing non-scf DOS calculations for a system containing 101 Atoms on a 
grid 
containing 36 k-points and I am using mkmem = 0 and it works. So I don't 
think 
that your problem is related to the number of atoms, but I am not an expert 
...

Best wishes,
Katalin


> Hi, Yongting,
> 
> Have you solved the problem then? I encountered almost the same problem
> as you when I used my supercell models:
> 
> Biggest array : cg(disk), with     69.3111 MBytes.
> -P-0000  leave_test : synchronization done...
>  memana : allocated an array of     69.311 Mbytes, for testing purposes.
> -P-0000
> -P-0000  memana : ERROR -
> -P-0000   Test failed to allocate     357.414 Mbytes
> -P-0000   It is not worth to continue
> -P-0000   Action : modify input variable to fit the available memory.
> -P-0000   or increase limit on available memory.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> -P-0000  leave_new : synchronization done...
> -P-0000  leave_new : exiting...
> 
> The problem can be solved by set mkmem=0 when my system contains 8
> atoms, but didn't work for the supercell with more atoms. I also wonder
> which variable is relative to this kind of problem. Hope anyone here can
> give me some suggestions. Thanks in advance.
> 
> Best regards.
> 
> Chun Li