Have you checked out the documentation on parallelism? There are some pointers there on how to set parallelization flags: https://www.quantum-espresso.org/Doc/user_guide/node17.html. If you're still not sure after reading that, you might try asking a more specific question, including what you've already tried, and also including information about what kind of system you're running on (HPC, on-prem, cloud), how many nodes you have, how many physical cores per node, etc.
Daniel Rothchild On Wed, May 29, 2024 at 7:08 AM Marin via users < users@lists.quantum-espresso.org> wrote: > Dear all, > I'm currently trying to calculate the 'scf' of a supercell with 100 atom > using the k-points of 2*2*1. > How should I set the parallel parameters for submitting tasks to save time > as much as possible? > Thanks for your help! > > > _______________________________________________ > 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
_______________________________________________ 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
