I'd like to add some more details to my previous post.
The SKIPPED tests (shown below) seem to be related to libxc. Am I correct to
understand that linking libxc should fix these issues?
pw_libxc - lda_pol_atom-lsda.in: SKIPPED.
pw_libxc - gga_unpol_atom-pbe.in: SKIPPED.
pw_libxc - hyb_gga_unpol_hse-si111.in: SKIPPED.
pw_libxc - mgga_unpol_metaGGA.in: SKIPPED.
pw_metaGGA - metaGGA-spin.in: SKIPPED.
cp_h2o_scan_libxc - nspin1.in: SKIPPED.
cp_h2o_scan_libxc - nspin2.in: SKIPPED.
As for the FAILED tests, there are at least a few different kinds of test
failures. Inspecting just a few of them, I noticed quite a few significant
numerical error failures, such as:
Running MATDYN ...
ph_2d - matdyn2.in (arg(s): 8): **FAILED**.
phfreq
ERROR: absolute error 3.31e+01 greater than 2.00e+00. (Test: 153.623568.
Benchmark: 120.484548.)
phfreq
ERROR: absolute error 3.32e+01 greater than 2.00e+00. (Test: 152.592412.
Benchmark: 119.428604.)
phfreq
ERROR: absolute error 3.32e+01 greater than 2.00e+00. (Test: 149.536582.
Benchmark: 116.327582.)
phfreq
ERROR: absolute error 3.32e+01 greater than 2.00e+00. (Test: 144.559796.
Benchmark: 111.370081.)
phfreq
ERROR: absolute error 3.30e+01 greater than 2.00e+00. (Test: 137.807317.
Benchmark: 104.835563.)
phfreq
ERROR: absolute error 3.24e+01 greater than 2.00e+00. (Test: 129.433032.
Benchmark: 97.055119.)
......
I also noticed in the SiC.phG.restart2.in example that the job fails since the
pseudopotential copied into SiC.save is an empty file.
There are probably other error messages embedded in the test.out files, but
rather than spend a while cataloging I'd like to see what is already known on
the test-suite topic by people in the forum.
Best regards,
Ian Dunn
ASML
From: users <[email protected]> On Behalf Of Ian Dunn
via users
Sent: Wednesday, April 2, 2025 9:18 PM
To: [email protected]
Subject: [QE-users] Test-suite failing QE-7.4.1
CAUTION: This message is from an external sender
Hi, I'm a new Quantum Espresso user and would like to check that my
installation of QE was successful. I have attempted to run the test suite and
was able to get all the paths setup properly to my knowledge and
pseudopotentials downloaded, but I'm getting errors from some of the tests. I
execute the test suite by running "make run-tests".
In version 7.3.1 from the QE website I was already getting errors so I tried
running 7.4.1 off of Gitlab in hopes that the test-suite would be fixed in the
latest release. Here is a summary of the output in v7.4.1:
PW:
All done. 248 out of 248 tests passed (5 skipped).
CP:
All done. 33 out of 33 tests passed (2 skipped).
PH:
All done. ERROR: only 23 out of 73 tests passed.
Failed tests in:
/hpc/home/idunn/7.4.1/test-suite/ph_1d/
/hpc/home/idunn/7.4.1/test-suite/ph_2d/
/hpc/home/idunn/7.4.1/test-suite/ph_U_insulator_paw/
/hpc/home/idunn/7.4.1/test-suite/ph_U_insulator_us/
/hpc/home/idunn/7.4.1/test-suite/ph_U_metal_paw/
/hpc/home/idunn/7.4.1/test-suite/ph_U_metal_us/
/hpc/home/idunn/7.4.1/test-suite/ph_ahc_diam/
/hpc/home/idunn/7.4.1/test-suite/ph_base/
/hpc/home/idunn/7.4.1/test-suite/ph_insulator_paw_magn/
/hpc/home/idunn/7.4.1/test-suite/ph_insulator_us_magn/
/hpc/home/idunn/7.4.1/test-suite/ph_interpol_metal/
/hpc/home/idunn/7.4.1/test-suite/ph_metal/
/hpc/home/idunn/7.4.1/test-suite/ph_restart/
/hpc/home/idunn/7.4.1/test-suite/ph_twochem/
And after PH none of the other test categories run.
Is there a problem with the compilation/installation and should I (mis)trust
the results? Is this known behavior? Also why are some tests being skipped and
does that also present a problem? Thanks in advance for your support!
Best regards,
Ian Dunn
--- The information contained in this communication and any attachments is
confidential and may be privileged, and is for the sole use of the intended
recipient(s). Any unauthorized review, use, disclosure or distribution is
prohibited. Unless explicitly stated otherwise in the body of this
communication or the attachment thereto (if any), the information is provided
on an AS-IS basis without any express or implied warranties or liabilities. To
the extent you are relying on this information, you are doing so at your own
risk. If you are not the intended recipient, please notify the sender
immediately by replying to this message and destroy all copies of this message
and any attachments. Neither the sender nor the company/group of companies he
or she represents shall be liable for the proper and complete transmission of
the information contained in this communication, or for any delay in its
receipt.
_______________________________________________________________________________
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
