[QE-users] QE crashes with non-local functionals

[Paolo Giannozzi]

You should compare
- the same QE version on different machines
- different QE versions on the same machine

Paolo

On 07/04/2025 17:05, Nurit Manukovsky wrote:
> 	
> Non ricevi spesso messaggi di posta elettronica da 
> nuritman at tauex.tau.ac.il. Scopri perché è importante <https://aka.ms/ 
> LearnAboutSenderIdentification>
> 	
> 
> Indeed so; but is it certain that the problem is in the code itself, and 
> not in the compilation/environment QE is run at?
> Is the installation of the previous QE version in the same environment 
> expected to solve this?
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of 
> Pietro Davide Delugas <pdelugas at sissa.it>
> *Sent:* Friday, April 4, 2025 20:21
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] QE crashes with non-local functionals
> Hello
>   The version of PW is different, and the one failing is the newest 🙁
> Pietro
> 
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of 
> Nurit Manukovsky <nuritman at tauex.tau.ac.il>
> *Sent:* Thursday, April 3, 2025 14:28
> *To:* Husak Michal via users <users at lists.quantum-espresso.org>
> *Subject:* [QE-users] QE crashes with non-local functionals
> Hello,
> 
> I am running a simple calculation on two different computer clusters.
> On one cluster, the calculation is completed successfully.
> On the other, the calculation is successful when using semi-local 
> functionals, but crashes when using non-local ones.
> Attached are the output files.
> I emphasize the input is identical between the two clusters.
> I am guessing this indicates a difference in the environment QE is run 
> at, but I don't know where to start checking this. I'll appreciate your 
> help.
> 
> Nurit Manukovsky
> School of Chemistry, Tel-Aviv University
> nuritman at tauex.tau.ac.il
> 
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216