[Wien] Parallel execution of hybrid functional calculation

[tran at theochem.tuwien.ac.at]

I don't really know. Anyway, the execution of the hf module will take
between 1 and 3 orders of magnitude more time than lapw1 and lapw2.
Therefore, to run lapw1 and lapw2 for FBZ in parallel will barely
change the total execution time.

F. Tran

On Sun, 1 Sep 2013, tran at theochem.tuwien.ac.at wrote:

> Hi,
>
> Thank you for your quick reply.
>
>> No, with hybrid functionals the k-point parallelization is for the
>> k-points in case.klist_ibz only.
> How about the fine-grained parallelization?
> I can put the $para to the lines for case.klist_fbz calculations.
> Does  this cause some problems?
>
> Shinichi
>
> On 2013/09/01, at 17:31, tran at theochem.tuwien.ac.at wrote:
>
>> Hi,
>> 
>> No, with hybrid functionals the k-point parallelization is for the
>> k-points in case.klist_ibz only.
>> 
>> Another thing:
>> If you start a hybrid calculation without case.vectorhf,
>> case.energyhf and case.weighhf in your directory, then in order to
>> generate these files, during the 1st iteration lapw1 and lapw2 will
>> be executed one additional time compared to the next iterations.
>> 
>> F. Tran
>> 
>> On Sun, 1 Sep 2013,   wrote:
>> 
>>> Dear WIEN2k users,
>>> 
>>> I am trying to perform the hybrid functionals calculation with
>>> -hf of option like:
>>> $ runsp -hf -p.
>>> 
>>> The version of WIEN2k is 13.1.
>>> 
>>> With the -hf execution lapw1 and lapw2 with the FBZ-klist do not run in 
> parallel mode,
>>> while the normal runsp runs in parallel mode (MPI/k-point),
>>> I checked the runsp script, and found that
>>> the lines for the calculations with FBZ-klist do not have the $para 
> variable.
>>> 
>>> We can not run the FBZ calculations with any parallel options?
>>> 
>>> Thanks in advance,
>>> 
>>> Shinichi Nishimura
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