Sometimes, QE compiled by the OneAPI MPI does not return converged results in reasonable CPU time, especially in the hybrid functional calculation.
I encountered this problem last summer and consulted Dell Technologies Japan, which solved the problem at that time and taught me the solution. But I forgot about it and re-encountered the problem this summer again! So, I’m posting my experience here to remember it. :) This is because the shared memory treatment in a node is changed from that of the Intel MPI. In this case, you can try, FI_PROVIDER=psm3 in your JOB script. It forces the QE to use the Intel MPI style shared memory treatment as before. Another approach is to recompile the QE using OpenMPI. The QE will then adopt the Intel MPI style shared memory treatment, similar to the original setup. 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 [email protected], [email protected] https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
