Hi Giuseppe,
I vaguely remember that this problem was already encountered. No panic
though: there is something in the xml file that is not correctly read,
but the data is still valid. What compiler are you using and what is the
content of the <parallel_info>... </parallel_info> tag in
"outdir".save/data-file-schema.xml?
Paolo
On 12/22/25 14:02, [email protected] wrote:
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Dear users and developers
I've completed, apparently with no error, a huge calculation with QE
7.4.1. exiting with proper message
PWSCF : 20d15h10m CPU 22d 8h42m WALL
This run was terminated on: 6:47: 8 22Dec2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Now I want to postprocess the results, as I've done thousands of times,
using dos.x and projwfc.x. I've not tried with pp.x, yet.
However, dos.x and projwfc.x stop and complain:
This is dos.x
Program DOS v.7.4.1 starts on 22Dec2025 at 13:57:17
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 48 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 48
877109 MiB available memory on the printing compute node when the
environment starts
Reading xml data from directory:
/scratch/giuseppe/ag+mgo+pc/ag+mgo+cupc/run/bck_tmp/ag+mgo+cupc-otop20-
vdwdf2ahbr-4l-esm-aocc.save/
Message from routine qes_read:parallel_infoType:
error reading nprocs
Message from routine qes_read:parallel_infoType:
error reading nthreads
Message from routine qes_read:parallel_infoType:
error reading ntasks
Message from routine qes_read:parallel_infoType:
error reading nbgrp
Message from routine qes_read:parallel_infoType:
error reading npool
Message from routine qes_read:parallel_infoType:
error reading ndiag
Message from routine qexsd_readschema :
error in parallel_info of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
Error in routine read_xml_file (3):
fatal error reading xml file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
and this is the analogous behavior of projwfc.x
Program PROJWFC v.7.4.1 starts on 22Dec2025 at 13:57:19
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 48 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 48
877037 MiB available memory on the printing compute node when the
environment starts
Reading xml data from directory:
/scratch/giuseppe/ag+mgo+pc/ag+mgo+cupc/run/bck_tmp/ag+mgo+cupc-otop20-
vdwdf2ahbr-4l-esm-aocc.save/
Message from routine qes_read:parallel_infoType:
error reading nprocs
Message from routine qes_read:parallel_infoType:
error reading nthreads
Message from routine qes_read:parallel_infoType:
error reading ntasks
Message from routine qes_read:parallel_infoType:
error reading nbgrp
Message from routine qes_read:parallel_infoType:
error reading npool
Message from routine qes_read:parallel_infoType:
error reading ndiag
Message from routine qexsd_readschema :
error in parallel_info of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
Error in routine read_xml_file (3):
fatal error reading xml file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
What can I do? I'm a bit nervous because the main calculation ran for 22
days...
Thank you in advance for your attention and for hints and tips
Giuseppe
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and
indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
