Even with a single CPU, the same error occurs at the same location on the output. Thanks for the suggestion, but it really seems that a simple DOS projection will have to suffice.
On Fri, Jul 18, 2025 at 8:13 PM Kazume NISHIDATE <[email protected]> wrote: > > under the exact same parallelization and input Can you reduce the number > of CPUs in the projection process? It may be worth trying the calculation > sequence ’projwfc. x => bands. x’ with half the number of CPUs, and also > try the calculation > ZjQcmQRYFpfptBannerStart > This Message Is From an External Sender > This message came from outside your organization. > > ZjQcmQRYFpfptBannerEnd > > > under the exact same parallelization and input > > Can you reduce the number of CPUs in the projection process? > It may be worth trying the calculation sequence ’projwfc.x => bands.x’ with > half the number of CPUs, and also try the calculation with a single CPU. > > Are you using the oneAPI compiler? If so, can you set the environmental > variable ‘FI_PROVIDER’ as follows in the projection computation? > > export FI_PROVIDER=psm3 > > > Sincerely yours, > > > 西館数芽 > Kazume NISHIDATE Ph.D > > Department of Systems Innovation Engineering, > Graduate School of Science and Engineering, Iwate University > 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN > Phone:[email protected], > [email protected]https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_site_nisidatelab_&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=qVjPU1kRE5hqkK9I7c9dwIB8DBNM8g1KzMCUx2iNroqo2O8TSb5uS5KYTxtcjd6L&s=aL0YmJ4dfJ2kRiKZgr1bsQADo28uQ-vShoQSblQT7gY&e= > > _______________________________________________________________________________ > 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 > (https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=qVjPU1kRE5hqkK9I7c9dwIB8DBNM8g1KzMCUx2iNroqo2O8TSb5uS5KYTxtcjd6L&s=pOxs7cplDrN0YzVfzXM3Kw2V54wGgA3nmyG0YHcanec&e=) > users mailing list > [email protected]https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=qVjPU1kRE5hqkK9I7c9dwIB8DBNM8g1KzMCUx2iNroqo2O8TSb5uS5KYTxtcjd6L&s=V64qGYvy-M4VPHtF_WqRVA5ydMEPmgIntXwZHF8tzRA&e= > > -- Thank you for your time, André Koch Liston PhD Researcher in Chemistry
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