subject:"\[Wien\] BSE"

Re: [Wien] BSE

2016-03-22 Thread Yundi Quan

Thanks.

On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha
 wrote:
> Hard to say.
>
> Please note: BSE is run only once (or a few times to check convergence), but
> no scf cycle and in particular no structure optimization. Thus TIME is
> usually not so much of a problem, but it is "quality" of computer.
>
> A 16 atom cell for BSE needs probably huge memory and you may need at least
> 512 cores (32 nodes a 16 cores, each with 64-128GB RAM) with a FAST
> infiniband for 3 days for a single run.
>
> And: it does NOT run on 64 cores only (even not in 3 weeks)
>  it does not run without fast network
>
>
>
>
> On 03/22/2016 11:11 AM, Yundi Quan wrote:
>>
>> I have a unit cell with 16 atoms and I ran my jobs on a cluster which
>> charges around 0.02 dollar per CPU hour. I guess it would be too
>> expensive to do the BSE calculation.
>>
>>
>>
>> On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha
>>  wrote:
>>>
>>> I updatedwww.wien2k.at/reg_user
>>>
>>> For BSE the same conditions apply as for the NCM code.
>>>
>>> Please be aware, BSE requires even for the simplest systems a big cluster
>>> with 64-512 cores and you really need to know how to install and run big
>>> mpi
>>> parallel programs.
>>> The documentation is quite incomplete and pits and pieces exists coming
>>> from
>>> different users / times, so not all info may be up to date.
>>>
>>> Regards
>>>
>>> On 03/18/2016 08:32 AM, Yundi Quan wrote:


 How to download BSE code? I can't find it on the WIEN2k download page.
 ___
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>>>
>>> --
>>>
>>>P.Blaha
>>>
>>> --
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
>>> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>>
>>> --
>>>
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>>
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>> SEARCH the MAILING-LIST at:
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>>
>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
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> SEARCH the MAILING-LIST at:
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Re: [Wien] BSE

2016-03-22 Thread Peter Blaha


Hard to say.

Please note: BSE is run only once (or a few times to check convergence), 
but no scf cycle and in particular no structure optimization. Thus TIME 
is usually not so much of a problem, but it is "quality" of computer.


A 16 atom cell for BSE needs probably huge memory and you may need at 
least 512 cores (32 nodes a 16 cores, each with 64-128GB RAM) with a 
FAST infiniband for 3 days for a single run.


And: it does NOT run on 64 cores only (even not in 3 weeks)
 it does not run without fast network



On 03/22/2016 11:11 AM, Yundi Quan wrote:

I have a unit cell with 16 atoms and I ran my jobs on a cluster which
charges around 0.02 dollar per CPU hour. I guess it would be too
expensive to do the BSE calculation.



On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha
 wrote:

I updatedwww.wien2k.at/reg_user

For BSE the same conditions apply as for the NCM code.

Please be aware, BSE requires even for the simplest systems a big cluster
with 64-512 cores and you really need to know how to install and run big mpi
parallel programs.
The documentation is quite incomplete and pits and pieces exists coming from
different users / times, so not all info may be up to date.

Regards

On 03/18/2016 08:32 AM, Yundi Quan wrote:


How to download BSE code? I can't find it on the WIEN2k download page.
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--

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] BSE

2016-03-22 Thread Yundi Quan

I have a unit cell with 16 atoms and I ran my jobs on a cluster which
charges around 0.02 dollar per CPU hour. I guess it would be too
expensive to do the BSE calculation.



On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha
 wrote:
> I updatedwww.wien2k.at/reg_user
>
> For BSE the same conditions apply as for the NCM code.
>
> Please be aware, BSE requires even for the simplest systems a big cluster
> with 64-512 cores and you really need to know how to install and run big mpi
> parallel programs.
> The documentation is quite incomplete and pits and pieces exists coming from
> different users / times, so not all info may be up to date.
>
> Regards
>
> On 03/18/2016 08:32 AM, Yundi Quan wrote:
>>
>> How to download BSE code? I can't find it on the WIEN2k download page.
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
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Re: [Wien] BSE

2016-03-22 Thread Peter Blaha


I updatedwww.wien2k.at/reg_user

For BSE the same conditions apply as for the NCM code.

Please be aware, BSE requires even for the simplest systems a big 
cluster with 64-512 cores and you really need to know how to install and 
run big mpi parallel programs.
The documentation is quite incomplete and pits and pieces exists coming 
from different users / times, so not all info may be up to date.


Regards

On 03/18/2016 08:32 AM, Yundi Quan wrote:

How to download BSE code? I can't find it on the WIEN2k download page.
___
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] BSE

Re: [Wien] BSE

Re: [Wien] BSE

Re: [Wien] BSE

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