[Wien] Time taken to run a 60 atom/cell program

[ckt209@lehigh.edu]

Thank you for the explanation. I am going to try it out now, since I  
have just got Linux system installed.

By the way, 15 minutes is referred to 1 CPU? Or you run it in  
parallel? I could not afford to set up PC cluster at the moment, so I  
can only run on 1 computer with Core i7 3.4 GHz 12GB RAM..

Thanks,
chee
Quoting Laurence Marks <L-marks at northwestern.edu>:

> 1200 kpoints, and RKMAX 8 are probably both much too large in most cases.
> With reasonable values 1 iteration is maybe 15 minutes.
>
> ---------------------------
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>  On Feb 13, 2012 9:33 PM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in> wrote:
>
>> ** ** **
>>
>> 60 atoms/cell is a very large primitive cell/supercell. I once tried with
>> 58 atoms /cell with 1200 k-points and RMT=8.00. 1 SCF cycle took almost
>> over 3 hours on 72 processors. So I reduced my k-mesh and ran the SCF
>> (non-availability of processors !!!!). ****
>>
>> If you do the same, may be on 100 processors, then you can expect 1 SCF
>> cycle to take around 1-2 hours. ****
>>
>> ** **
>>
>> ** **
>>
>> ** **
>>  ------------------------------
>>
>> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
>> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *****Chee-Keong** *
>> *Tan****
>> *Sent:* Monday, February 13, 2012 8:28 PM
>> *To:* wien at zeus.theochem.tuwien.ac.at
>> *Subject:* [**Wien**] Time taken to run a 60 atom/cell program****
>>
>> ** **
>>
>> Dear all,****
>>
>> ** **
>>
>> I am new to this Wien2k program. So would you please answer me? Will it
>> take only hours or 1-2 days to run? ****
>>
>> ** **
>>
>> I know the question might be too trivial, but hopefully those who have
>> experiences can help me out.****
>>
>> ** **
>>
>> Thanks,****
>>
>> chee ****
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>



----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.