[QE-users] Test-suite failing QE-7.4.1

Thu Apr 3 17:50:32 CEST 2025

Dear Ian
Could you send me the make.inc file?
Or if you are using cmake the cache file within the build directory
Pietro

Il 3 apr 2025 5:13 PM, Ian Dunn via users <users at lists.quantum-espresso.org> ha scritto:
Hi Pietro,

What details may I provide you with? I am running on RHEL 7.9 and using gcc 8.2.0. The steps we’re using to build are simply running the configure script without any options and then using make -j 12 all.

Best regards,
Ian Dunn
ASML

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Pietro Davide Delugas
Sent: Thursday, April 3, 2025 2:39 AM
To: Ian Dunn via users <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Test-suite failing QE-7.4.1

CAUTION: This message is from an external sender
Dear Ian
We checked the test suite with as many toolchains as possible and all tests were passing for 7.4.1.
The failures you report may be due to your particular build. Could  you send us the details of your build ?

In general  can always verify the status ( of the develop ) at this link:
  http://test-farm.quantum-espresso.org:8010/#/
 all tests are passing for most of the architectures and the few failures are passing and the few failure are due to things added after 7.4.1

Pietro

On 4/3/25 04:46, Ian Dunn via users wrote:
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 <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> On Behalf Of Ian Dunn via users
Sent: Wednesday, April 2, 2025 9:18 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
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

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