The ABINIT Users Mailing List ( CLOSED )

["Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be>]

Dear Lingzhu,

I have been through the sources, and I realised abinit
5.8.3 does not have this parallelization.
The parallelization has been done a little bit after that release.

Unfortunately, version 5.8.4p has not yet this parallelization.
One has to wait for a version > 5.9

abinit 6.0 is planned to be released before the end of december.
Up to that date, the Wannier90-ABINIT interface is just serial.



Best
Tonatiuh




> Tonatiuh,
>
> Thanks. I am using 5.8.3.
>
> Best,
> Lingzhu
>
> On Oct 29, 2009, at 5:26 AMThu, Oct 29, Tonatiuh Rangel wrote:
>
>> Dear Lingzhu,
>>
>> I will check this issue.
>>
>> Can you tell me which abinit version  you are using?
>>
>> Best
>> Tonatiuh
>>>
>>> Dear Tonatiuh,
>>>
>>> I very much appreciate your reply.
>>>
>>> I tried the testing file "tw90_1" in Tutorial directory of abinit
>>> with 2
>>> processors.
>>> The job crashed with message "error, invpwk_local is overwritten"
>>> and it did print out wannier90.eig, but not the ".mmn" and ".amn"
>>> files.
>>>
>>> I looked into the code and found the error came from the
>>> "calculate_indices" subroutine in "mlwfovlp.F90". It seems the
>>> number of k points is not correctly passed into this subroutine.
>>> To be more specific, abinit program assigns half of the total k
>>> points to each of the two processors while "calculate_indices"
>>> assumes the total number of k points and leads to array overflow.
>>>
>>> Any suggestions on how to avoid or fix it? Thanks!
>>>
>>> Lingzhu
>>>
>>>
>>> On Wed, 28 Oct 2009, Tonatiuh Rangel wrote:
>>>
>>>> Dear Lingzhu,
>>>>
>>>> The wannier90 interface with abinit is parallelized.
>>>>
>>>> Abinit can construct the input files you need
>>>> for Wannier90 (.amn, .eig and .mmn matrices)
>>>> in parallel.
>>>>
>>>> Then you need to run Wannier90 in standalone mode.
>>>> This has to be in serial since Wannier90 is not parallelized.
>>>>
>>>> Best
>>>> Tonatiuh
>>>>
>>>>
>>>>
>>>>> No, wannier90 can only be executed serially.
>>>>>
>>>>> Regards,
>>>>>
>>>>> On Wed, Oct 28, 2009 at 5:57 AM, kong <kongl@physics.rutgers.edu>
>>>>> wrote:
>>>>>
>>>>>>
>>>>>> Dear abinit users,
>>>>>>
>>>>>> I am trying to use wannier90 in abinit to construct localized
>>>>>> orbitals
>>>>>> and
>>>>>> I
>>>>>> would like to
>>>>>> run the jobs in parallel. Is the wannier90 part parallelized?
>>>>>> Thanks!
>>>>>>
>>>>>> Lingzhu
>>>>>>
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Hai-Ping Lan
>>>>> Department of Electronics ,
>>>>> Peking University , Bejing, 100871
>>>>> lanhaiping@gmail.com, hplan@pku.edu.cn
>>>>>
>>>>
>>>>
>>>>
>>>
>>
>>
>
>