[Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene
Rolly Ng
rollyng at gmail.com
Sat Aug 13 10:33:04 CEST 2016
Dear Prof. Paolo,
I appreciate the effort of the entire QE team especially Dr. Guido and I
am not complaining anything but just reporting what I found.
Regards,
Rolly
On 08/13/2016 02:34 PM, Paolo Giannozzi wrote:
>
> This is easy to fix, but please take note that I do not appreciate
> your attitude to take anything for granted. Every single line of code
> requires time and effort.
>
> Paolo
>
>
> Il 13/ago/2016 07:14 AM, "Rolly Ng" <rollyng at gmail.com
> <mailto:rollyng at gmail.com>> ha scritto:
>
> Dear Guido,
>
> Oh, I just realize that the option kresolveddos=.false. is not
> available for v5.3.0 so this is not a bug :).
>
> Anyway, the input commend does matter.
>
> For molecularpdos.x, the input commend differs from pw.x, dos.x
> and projwfc.x.
>
> It DOES NOT work with: molecularpdos.x -inp file.in
> <http://file.in> |tee file.out,
> but it DOES work with: molecularpdos.x <file.in <http://file.in>>
> file.out
>
> What a surprise and I was taken for granted a consistent input
> commend for all QE executables.
>
> Hope it may help someone.
>
> Regards,
> Rolly
>
> On 08/12/2016 08:46 PM, Guido Fratesi wrote:
>> Can you send me the results you get by running /the example/ up
>> to the point where it hangs?
>> Have you tried running on a different PC?
>> Have you tried running it on top of the files I sent you?
>> GF
>>
>> On 12/08/2016 14:42, Rolly Ng wrote:
>>>
>>> Dear Guido,
>>>
>>> I am using QE ver 5.3.0 and I am running it on an OpenSUSE 13.2
>>> server.
>>>
>>> I also have Intel Parallel Studio 2015 installed so I configure
>>> my QE as,
>>>
>>> ./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort
>>> --with-scalapack=intel
>>>
>>> Then, I simply make all to obtain the executables. Please take a
>>> look at my bin files as attached.
>>>
>>> I can run pw.x, dos.x and projwfc.x with 24 threads, no problem
>>> so far.
>>>
>>> These are how I run QE,
>>>
>>> mpirun -np 24 ./pw.x -inp ~/rolly/Graphene/G_scf.in |tee
>>> ~/rolly/Graphene/G_scf.out
>>> mpirun -np 24 ./dos.x -inp ~/rolly/Graphene/G_dos.in |tee
>>> ~/rolly/Graphene/G_dos.out
>>> mpirun -np 24 ./projwfc.x -inp ~/rolly/Graphene/G_pdos.in |tee
>>> ~/rolly/Graphene/G_pdos.out
>>>
>>> But, once I do the same for molecularpdos.x, it keeps all
>>> threads occupied but no output was produced.
>>>
>>> The .out file seems frozen with either 24 threads or 1 thread as
>>> attached.
>>>
>>> Any idea of what is going out?
>>>
>>> Thank you,
>>>
>>> Rolly
>>>
>>>
>>> On 08/12/2016 04:14 PM, Guido Fratesi wrote:
>>>> Dear Rolly,
>>>>
>>>> I attach the results of MolDos example on my PC (it runs in few
>>>> seconds).
>>>> You can try rerun molecularpdos.x on top of .xml files therein.
>>>>
>>>> Can you send me the results you get by running the example up
>>>> to the point where it hangs?
>>>>
>>>> Which version are you using?
>>>>
>>>> Have you tried running on a different machine? Molecularpdos.x
>>>> is by itself a small code, and the atomic_proj.xml files are
>>>> ascii files, so you can in any case export them to other
>>>> computers and even the laptop may be fine for analysis.
>>>>
>>>> Best,
>>>> Guido
>>>>
>>>> PS just to let you know I'll be unavailable next week, so
>>>> please expect some possible delay in my answers.
>>>> --
>>>>
>>>> 17th Workshop on Dynamical Phenomena at Surfaces
>>>> 19-21 Sept. 2016 <http://wdps17.fisica.unimi.it>
>>>> Guido Fratesi
>>>>
>>>> Dipartimento di Fisica
>>>> Universita` degli Studi di Milano
>>>> Via Celoria 16, 20133 Milano, Italy
>>>>
>>>> Phone: +39 02 503 17348
>>>> email:guido.fratesi at unimi.it <mailto:guido.fratesi at unimi.it>
>>>> web:https://sites.google.com/site/guidofratesi/
>>>> <https://sites.google.com/site/guidofratesi/>
>>>>
>>>> MailScanner Signature Unimi
>>>>
>>> --
>>> PhD. Research Fellow,
>>> Dept. of Physics & Materials Science,
>>> City University of Hong Kong
>>> Tel:+852 3442 4000 <tel:%2B852%203442%204000>
>>> Fax:+852 3442 0538 <tel:%2B852%203442%200538>
>> -- 17th Workshop on Dynamical Phenomena at Surfaces 19-21 Sept.
>> 2016 <http://wdps17.fisica.unimi.it>
>> Guido Fratesi
>>
>> Dipartimento di Fisica
>> Universita` degli Studi di Milano
>> Via Celoria 16, 20133 Milano, Italy
>>
>> Phone: +39 02 503 17348
>> email:guido.fratesi at unimi.it <mailto:guido.fratesi at unimi.it>
>> web:https://sites.google.com/site/guidofratesi/
>> <https://sites.google.com/site/guidofratesi/>
>
> --
> PhD. Research Fellow,
> Dept. of Physics & Materials Science,
> City University of Hong Kong
> Tel:+852 3442 4000 <tel:%2B852%203442%204000>
> Fax:+852 3442 0538 <tel:%2B852%203442%200538>
>
> _______________________________________________ Pw_forum mailing
> list Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160813/68de9763/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/png
Size: 20693 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160813/68de9763/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/jpeg
Size: 13160 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160813/68de9763/attachment.jpe>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/png
Size: 20693 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160813/68de9763/attachment-0001.png>
More information about the users
mailing list