[Pw_forum] PW is frozen

[TRINITE Virginie]

Thanks for your reply.
I am not sure that I understand what you mean. Deed you mean that you drop all flags of the compiler?
What compiler did you use?

Best Regards

Virginie Trinite

De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Sergey Lisenkov
Envoyé : vendredi 29 mars 2013 15:42
À : PWSCF Forum
Objet : Re: [Pw_forum] PW is frozen

I had the same issue (the code stopped to write any output in the middle of calculations). I then recompiled the code without using any "-xXXX" options and it seems solved the problem.

Sergey.


29.03.2013, 14:05, "TRINITE Virginie" <virginie.trinite at thalesgroup.com>:

Dear all



I find a very strange behavior of pw.x:

                It run endlessly without output anything and with no error, and I have  finally to kill it

This behavior appears by using 6 processors for Iron calculation, everything is fine otherwise (and I made number of other calculations with no error with this version).

I use espresso-5.0 with ifort 12.1.3 and openmpi-1.4.3i

I find a very old post on this type of problem: http://www.democritos.it/pipermail/pw_forum/2004-December/001733.html.

It seems related to vc-relax so I try scf calculation but it was the same

I try to run directly on the node without the queue system and it was the same: no output on the screen for 6 processors and 1 2 3 4 5 processors is fine.

I try to clean all the files, in case pw.x try to read old wavefunctions, without solving the problem.

In the old post Paolo Giannozzi explain that can be due to MPI or MKL library. But since 2004, I think that the libraries has a lot evolved?



Did anybody have this kind of behavior?



Here is the input file:



&control

    calculation   = 'scf'

    verbosity     ='high'

    outdir        = '/tmp/'

    prefix        = 'feFM'

    tstress       =.true.

    tprnfor       =.true.

    forc_conv_thr = 1e-4

 /

 &system

    ibrav         = 2

    celldm(1)     = 6.524

    nat           = 1

    ntyp          = 1

    ecutwfc       = 120

    ecutrho       = 1200

    starting_magnetization(1)=1.0

    occupations   = 'smearing'

    smearing      = 'mp'

    degauss       = 0.01

    nspin         =2

 /

 &electrons

    conv_thr      = 1e-8

    mixing_beta   = 0.7

    mixing_mode   ='plain'

 /

ATOMIC_SPECIES

  Fe   55.847    Fe.pw91-spn-rrkjus.UPF

ATOMIC_POSITIONS alat

  Fe    0.0  0.0  0.0

K_POINTS {automatic}

  8 8 8  1 1 1



Dr Virginie Trinite

---------------------------------------

Modeling Infra-Red Lasers and Detectors

III-V Lab THALES Research&  Technology, France



Campus Polytechnique

1, avenue Augustin Fresnel 91767 Palaiseau cedex France

Phone : +33 (0)1.69.41.58.20




,

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