[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

[Pietro Delugas]

by removing the %  I  mean  something like

1) cd /global/cscratch1/sd/mh5213/scanmode/

2) mv 2% pippo

3) set 
outdir='/global/cscratch1/sd/mh5213/scanmode/pippo/10x10/test/test_proc'



On 18/07/19 15:37, Hildebrand, Mariana 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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