[Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

[Rolly Ng]

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 |tee file.out,
but it DOES work with: molecularpdos.x <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
>>> web: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
>> Fax: +852 3442 0538
>
> -- 
>
> 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
> web:https://sites.google.com/site/guidofratesi/

-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

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