Dear Jason, Did you try using a newer version of the GNU compilers (something from the 6.x line for example). New hardware and old compilers may result in poor performance.
Cheers, Jernej > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 12 Jan 2018 01:35:06 +0000 > From: Jason Loo Siau Ee <jasonsiauee....@taylors.edu.my> > To: "gromacs.org_gmx-users@maillist.sys.kth.se" > <gromacs.org_gmx-users@maillist.sys.kth.se> > Subject: Re: [gmx-users] Worse GROMACS performance with better specs? > Message-ID: > <D5A990B1F6EFBB45B0C6738F87C36D3F010237BC57@LSCSVRXMB01. > taylorsdom.taylors.edu.my> > > Content-Type: text/plain; charset="us-ascii" > > Dear Carsten, > > Look's like we're seeing the same thing here, but only when using gcc > 4.5.3: > > Original performance (gcc 5.3.1, AVX512, no hwloc support): 49 ns/day > > With hwloc support: > gcc 4.5.3, AVX2_256 = 67 ns/day > gcc 4.5.3, AVX512 = can't compile > gcc 5.3.1, AVX2_256 = 36 ns/day > gcc 5.3.1, AVX512 = 60 ns/day > > At the very least it's now comparable to my previous workstation. Will > have to try with the gromacs 2018 next. > > Cheers for the info. > > Jason > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
