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

[Paolo Giannozzi]

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> 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 |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
> [image: 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/
>
> [image: 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
> [image: 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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