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 <[email protected]> on behalf of Pietro
Delugas <[email protected]>
Reply-To: Quantum ESPRESSO users Forum <[email protected]>
Date: Thursday, 18 July 2019 at 14:32
To: "[email protected]" <[email protected]>
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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