<div dir="ltr">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.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 18, 2025 at 8:13 PM Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><u></u>
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> 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</div>
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<div><pre style="font-family:sans-serif;font-size:100%;white-space:pre-wrap">> 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:+81-19-621-6391
<a href="mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a>, <a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a>
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</div></blockquote></div><div><br clear="all"></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><font face="arial, sans-serif">Thank you for your time,</font><div><font face="arial, sans-serif">André Koch Liston<br></font></div><div><font face="arial, sans-serif">PhD Researcher in Chemistry</font></div></div></div>