On 11/07/2025 23:25, André Luiz Koch Liston wrote:
Has this issue been seen before? What steps may I take to troubleshoot this?
a similar weird problem with projwfc.x on GPUs has been recently reported directly to me. It consists in NaN's partially filling the output, is observed only for large calculations and only in some cases with no apparent logic. No such problem on CPUs. No clues.
There isn't much that can be done in similar cases. The code seems to stop before completing. As a first step, you should figure out where it stops (assuming it always stops in the same place, which may or may not happen). A not-so-smart technique is to put some "write" here and there, ensuring that what is written is immediately flushed to output
Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 _______________________________________________________________________________ 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 (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
