On Monday, January 25, 2016 06:29:58 PM Евгений Пермяков wrote: > Hello! > I need to perform a series of computations, varing the central atom of my > system. I want to go through 6 different metals. Since I generate input > files automatically, it is tempting to include pseudopotentials for all > metals into input file. > > So, I need to know: Is there a performance and/or memory requirement > penalty for inclusion of unneeded pseudopotentials in a job file for pwscf > ? How bad it is? How it scales with increase of number of processes ?
Every unused pseudopotential will use around 1MB of memory, maybe a bit more for elements with many states in valence, but practically no cpu time. Unless there is some weird bug. hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
