[QE-users] Number of cores and number of steps to convergence
Hi Folks,I installed a new i9-13900k and I was just curious to see how the P cores and E cores compared. I did an SCF of a phyllosilicate using each and I find that it converges nicely in all cases but that the number of iterations to reach convergence is different. I’m just curious why.Run on the 16 E cores only:mpirun —cpu-set 8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23 —bind-to core -n 16 pw.x < Cronstedtite.scf | tee Cronstedtite.scf.16Ecore.outRun on the 8 P cores only:mpirun —cpu-set 0,1,2,3,4,5,6,7 —bind-to core -n 8 pw.x < Cronstedtite.scf | tee Cronstedtite.scf.8Pcore.outRun on all 24 cores:mpirun —bind-to core -n 24 pw.x < Cronstedtite.scf | tee Cronstedtite.scf.8P16Ecore.outI find 1 hour for the E cores, 53 mins for the P cores, and 29 mins for all cores — which is practically linear scaling.However, 22 iterations to converge on E cores, 26 to converge on P cores, and 15 to converge on all cores. It looks like the more cores the fewer the number of convergence steps? (Input and output files and a spreadsheet attached if anyone is interested.)Thanks,Zack GainsforthSpace Sciences LaboratoryUniversity of California, Berkeley Cronstedtite.scf Description: Binary data Cronstedtite.scf.8P16Ecore.out Description: Binary data Cronstedtite.scf.8Pcore.out Description: Binary data Cronstedtite.scf.16Ecore.out Description: Binary data CalculationSpeed.ods Description: application/vnd.oasis.opendocument.spreadsheet ___ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] I'm confused about how to use PBE0
Dear Malika, the Fock exchange (also known as exact exchange) included in PBE0 is very computationally intensive, it is unlikely that you'll be able to run it on a laptop. kind regards On 01/03/2023 22:30, Battal Malika wrote: Hello, I noticed that bandgap of ZnO is underestimated when using GGA. It seems like PBE0 is the most accurate methode in my case to find a value close to the experimental one. Neverthless I don't know how to use it and how much time i'll need to run it in a laptop with 8 processors. Can you please clarify my doubts? Malika battal student - Qatar University ___ 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 listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] I'm confused about how to use PBE0
Hello, I noticed that bandgap of ZnO is underestimated when using GGA. It seems like PBE0 is the most accurate methode in my case to find a value close to the experimental one. Neverthless I don't know how to use it and how much time i'll need to run it in a laptop with 8 processors. Can you please clarify my doubts? Malika battal student - Qatar University ___ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] ibrav tag
Which value of ibrav we should use for a hexagonal system with slightly broken symmetry. Regards Prarena Research scholar, IIT Ropar -- **CONFIDENTIALITY NOTICE: The contents of this email message and any attachments are intended solely for the addressee(s) and may contain confidential and/or privileged information and may be legally protected from disclosure. If you are not the intended recipient of this message or their agent, or if this message has been addressed to you in error, please immediately alert the sender by reply email and then delete this message and any attachments. If you are not the intended recipient, you are hereby notified that any use, dissemination, copying, or storage of this message or its attachments is strictly prohibited.* * ___ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
