Sent to CCL by: Ted Cabeen [cabeen|,|chem.ucsb.edu] Yangsoo Kim vsmember-x-gmail.com wrote:
Sent to CCL by: Yangsoo Kim [vsmember]![gmail.com] My focus is how we could choose the most efficient (fast + stable) Linux OS + compiler for the newer hardware? More specifically, what OS & compiler version should be used for the INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of Intel compiler all the time, even if it is known that Intel hardware performance enhances a lot when Intel compiler is used?
I've had good luck running Gaussian on Ubuntu and Debian machines in the last year. amd64 architecture is well-supported, and the package management systems in Ubuntu/Debian are the best I've seen. If the system in question is going to be used for desktop use as well as Gaussian, I'd recommend Ubuntu, and if it's purely computational, then Debian. Debian updates much less frequently that Ubuntu, but that means that it often falls behind in the freshness of their packages. On a server/computational box, that's not a big deal, but for desktop machines that will run firefox and thunderbird, it is good to stay up to date.
We've been using the portland compilers here, although there definitely is a case to be made for using Intel on Intel hardware.
--Ted