I'm using VASP, Quantum Espresso, DFTB+, Gulp, Tinker, Crystal and Gaussian. VASP, QE and G16 are not a problem (the latter is using threads up to 48 cores). QE sometimes slows down, but nothing to be much worry. DFTB+ is often used with several jobs and mpi. In any cases jobs x mpi <= 48
I'm wondering whether I have to recompile DFTB+ (for example), if I change the openmpi version.. Thank you, Carlo Il giorno gio 20 ago 2020 alle ore 19:23 Jeff Hammond via users < users@lists.open-mpi.org> ha scritto: > On Thu, Aug 20, 2020 at 3:22 AM Carlo Nervi via users < > users@lists.open-mpi.org> wrote: > >> Dear OMPI community, >> I'm a simple end-user with no particular experience. >> I compile quantum chemical programs and use them in parallel. >> > > Which code? Some QC codes behave differently than traditional MPI codes > in a NUMA context and it is worth mentioning it explicitly if you are using > NWChem, GAMES, MOLPRO, or other code that uses GA or DDI. If you are > running VASP, CP2K, or other code that uses MPI in a more conventional > manner, don't worry about it. > > Jeff > > -- > Jeff Hammond > jeff.scie...@gmail.com > http://jeffhammond.github.io/ > -- ------------------------------------------------------------ Prof. Carlo Nervi carlo.ne...@unito.it Tel:+39 0116707507/8 Fax: +39 0116707855 - Dipartimento di Chimica, via P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/ ICCC 2020 5-10 July 2020, Rimini, Italy: http://www.iccc2020.com International Conference on Coordination Chemistry (ICCC 2020) <http://www.iccc2020.com/>
