[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]

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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