[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

[Hildebrand, Mariana]

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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