[Wannier] pw2wannier90.x

Tadashi Ogitsu ogitsu at llnl.gov
Wed Aug 30 20:32:01 CEST 2006

Dear Jonathan,

Thanks for quick reply. Today, the machine is down, so, I'll check  
more in detail tomorrow. Today, I'm letting you know some detail.

I was doing a parallel processing, and I know that the wannier90.x  
consume about 1GB with the same system.

Serial Parallel:
Parallel. The machine is IBM SP5 with 32 GB on each node. I used 1  
node, i.e. 8 cpus.


At this point, I do not have an access to the error log (I'll get  
back to you tomorrow) but I believe that it took place at write_unk.

Do you know if there is a non-distributed array, which might get  
large if the system size gets large? Thanks.


On Aug 29, 2006, at 11:51 PM, Jonathan Yates wrote:

> On Tue, 29 Aug 2006, Tadashi Ogitsu wrote:
>> I have a memory space question on pw2wannier90.x. Shall I ask to  
>> pwscf forum? or this list is ok? Let me know. Thanks.
>  I think it is fine here.
>> #pw2wannier90.x seems to consume a larger memory space. This time,  
>> I see clear message from system saying I have exhausted the memory  
>> space...
>  pw2wannier90 needs to store two wavefunction copies (on the sphere  
> of g-vectors). One at k, the other at k+b.
>  If you are using ultrasoft pseudopotentials then you will also  
> need to store the beta (non-local pseudopotential) projectors.
>  I believe these arrays should account for most of the memory with  
> a large system. You should thus be able to estimate the memory  
> requirement for your system.
>  pw2wannier90 can be run in parallel (distributing G and R vectors;  
> not k-points) which will reduce the memory per node for a  
> distributed memory machine.
>  If you find the actual memory usage is significantly larger than  
> expected; then you should give us some more details.
>  Serial or parallel
>  NCP or USP
>  In which phase of the calculation does the crash occur (mmn, amn  
> or write_unk)
>  Of course if you can use a debugger to find which allocation  
> causes the crash, that's even better...
>  Yours
>   Jonathan
> -- 
> Dr Jonathan Yates:  email: jryates at lbl.gov   phone: 510-642-7302
> Material Science Division, Lawrence Berkeley National Laboratory  and
> Department of Physics, University of California,
> 366 Le Conte Hall #7300, Berkeley, CA 94720-7300, USA
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