[Wien] BSE

[Yundi Quan]

Thanks.

On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> 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
>> <pblaha at theochem.tuwien.ac.at> wrote:
>>>
>>> I updated    www.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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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>>
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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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
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