[QE-users] Problem with large phonon calculation in the gamma point for all 6.x versions: ERROR(FoX) Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml - not a valid URI

[Paolo Giannozzi]

No, it's related to the non-existence of the scratch directory. QE can
create a scratch directory, but only if the file system permissions allow
that, and, I think, only one level above an existing directory.

Paolo

On Thu, Jul 18, 2019 at 3:38 PM Hildebrand, Mariana <
mariana.hildebrand13 at imperial.ac.uk> wrote:

> Hi Pietro,
>
>
>
> Thanks. I should’ve realised that before…! Now it tells me:
>
>
>
>     Program PHONON v.6.3MaX starts on 18Jul2019 at  6:33: 8
>
>
>
>      This program is part of the open-source Quantum ESPRESSO suite
>
>      for quantum simulation of materials; please cite
>
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>
>           URL http://www.quantum-espresso.org",
>
>      in publications or presentations arising from this work. More details
> at
>
>      http://www.quantum-espresso.org/quote
>
>
>
>  *** WARNING: using old-style file format, will disappear from next
> version ***
>
>
>
>      Parallel version (MPI & OpenMP), running on     288 processor cores
>
>      Number of MPI processes:               288
>
>      Threads/MPI process:                     1
>
>
>
>      MPI processes distributed on     9 nodes
>
>      K-points division:     npool     =       4
>
>      R & G space division:  proc/nbgrp/npool/nimage =      72
>
>
>
> mkdir fail: [2] No such file or directory
>
>
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      Error in routine check_tempdir (1):
>
>      tmp_dir cannot be opened
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
>      stopping ...
>
>
>
> I assume that might be related to insufficient memory.
>
>
>
> Best, M.
>
>
>
> *From: *users <users-bounces at lists.quantum-espresso.org> on behalf of
> Pietro Delugas <pdelugas at sissa.it>
> *Reply-To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
> >
> *Date: *Thursday, 18 July 2019 at 14:32
> *To: *"users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org
> >
> *Subject: *Re: [QE-users] Problem with large phonon calculation in the
> gamma point for all 6.x versions: ERROR(FoX) Could not open file
> /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml
> - not a valid URI
>
>
>
> Hi
>
> try to remove the % from the path.
>
> Pietro
>
> On 18/07/19 15:21, Hildebrand, Mariana wrote:
>
> Dear all,
>
>
>
> I have been facing issues with a phonon calculation in the gamma point on
> a 10x10 graphene supercell for two weeks now and am running out of ideas.
>
> For varioys reasons, I am obliged to run a phonon calculation in the gamma
> point on this large 10x10 supercell.
>
> I compiled quantum espresso version 6.3 on a crayXC40 machine and both the
> pw.x and ph.x executables work perfectly well for a smaller test system (a
> 5x5 graphene supercell).
>
> For my 10x10 supercell, the pw.x executable works, however, for the ph.x
> executable I keep getting the following error:
>
>
>
> ERROR(FoX)
>
> Could not open file
> /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml
> - not a valid URI
>
>
>
> Even though, the xml file is where it is supposed to be and in the correct
> format.
>
> I also tried version 6.2.1 and obtain the same error. Then I compiled
> version 6.3. configured with - - no xml as previously discussed in the
> forum but it does not change anything.
>
> Furthermore, I tried to increase the RAM and played with the level of
> parallelisation (the number of requested nodes and cpus per node).
>
>
>
> My input file for the ph.x executable is:
>
>
>
> Normal modes for graphene
>
> &inputph
>
>   tr2_ph=1.0d-12,
>
>   prefix='test',
>
>   recover=.true.,
>
>   amass(1)=12.010,
>
>   outdir='/global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc'
>
>   epsil=.false.,
>
>   fildyn='dmat.5x5'
>
>  /
>
>  0.0 0.0 0.0
>
>
>
> As I said, it works perfectly well for my smaller test system (the 5x5
> graphene supercell).
>
> I also tried to remove the recover=.true. keyword but it does not change
> anything.
>
>
>
> Any help would be much appreciated.
>
>
>
> Best wishes,
>
> Mariana.
>
>
>
> _______________________________________________
>
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>
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>
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>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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