[gmx-users] using dual CPU's

Kutzner, Carsten ckutzne at gwdg.de
Fri Dec 14 13:58:34 CET 2018

> On 13. Dec 2018, at 22:31, pbuscemi at q.com wrote:
> Carsten,
> A possible issue...
> I compiled gmx 18.3 with gcc-5 ( CUDA  9 seems to run normally )  Should recompile with gcc-6.4 ?
I don’t think that this will make a huge impact (but maybe you get a few extra percent performance)
> Paul
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of p buscemi
> Sent: Thursday, December 13, 2018 1:38 PM
> To: gmx-users at gromacs.org
> Cc: gmx-users at gromacs.org
> Subject: Re: [gmx-users] using dual CPU's
> Carsten
> thanks for the suggestion.
> Is it necessary to use the MPI version for gromacs when using multdir? - now have the single node version loaded.
Yes, using multidir requires an MPI parallel mdrun.

> I'm hammering out the first 2080ti with the 32 core AMD. results are not stellar. slower than an intel 17-7000 But I'll beat on it some more before throwing in the hammer.
The 2080Ti should be a lot faster than your 1060. Is PME running on the GPU or CPU?


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