[QE-users] Test-suite failures with parallel QE

[Paolo Giannozzi]

On 5/6/25 19:37, Ian Dunn wrote:

> ./configure --enable-parallel --prefix=/hpc/data/idunn/qe/7.4.1-intel --with-scalapack=intel --with-blas=intel --with-lapack=intel LAPACK_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"

if your compiler is in the path and the needed environment variables are 
properly defined, "./configure" alone should do the job

> pw_vdw - beef-spin.in: **FAILED**.
> pw_vdw - beef.in: **FAILED**.
> pw_vdw - rVV10.in: **FAILED**.
> pw_vdw - vdW-DF3-opt1.in: **FAILED**.
> pw_vdw - vdW-DF3-opt2.in: **FAILED**.
> pw_vdw - xdm.in: **FAILED**.

bad compilation of the code dealing with van-der-Waals functionals?
These tests, save the last one, use some form of vdw-DF functionals

Paolo
  > Best regards,
> Ian Dunn (he/him)
> ASML Wilton MDEV Analysis Architect
> 
> -----Original Message-----
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Sent: Monday, April 7, 2025 11:51 AM
> To: Ian Dunn <ian.dunn at asml.com>
> Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Test-suite failures with parallel QE
> 
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> On 07/04/2025 17:14, Ian Dunn via users wrote:
> 
>> Running make run-tests NPROCS=12
> 
> 12 processors, for tests that are rather small, are quite a lot.
> 
>> WARNING: There was an error initializing an OpenFabrics device.
> 
> I don't think this is in any way QE-specific
> 
>> Note: The following floating-point exceptions are signalling:
>> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> 
> this is irrelevant
> 
>> _Here are the tests that are failing_:
> 
> many of them signal a different number of iterations ("n1"). This may happen and does not necessarily points to a problem. Some other failures are of unclear origin. The most puzzling one is pw_vdw/xdm.in, all others affecting rather exotic cases and not the main functionalities.
> 
> The errors in KCW testing mean that the KCW binary wasn't compiled ("make kcw") or that its compilation failed
> 
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216