[gmx-users] High speed performance
pall.szilard at gmail.com
Mon Aug 3 23:45:49 CEST 2015
40 cores? Are you sure it's not two 10-core CPUs with HyperThreading = 2x20
On Mon, Aug 3, 2015 at 3:19 PM, Asmaa El khodary <asma.moh_990 at aucegypt.edu>
> Dr Carsten
> Thank you so much for your reply. Yes, you are right, it's a 40 core CPU.
> I'm using 2 fs time step with Particle Mesh Ewald for long-range
> electrostatics. I've attached the parameter file I'm using for the
> production run.
> Best Regards
> On Mon, Aug 3, 2015 at 4:03 PM, Asmaa El khodary <
> asma.moh_990 at aucegypt.edu>
> > Hi,
> > I'm currently simulating a protein consists of 2776 atoms with 173
> > residues using CPU with 5 nodes, 40 core processors. The performance of
> > simulation is 70 ns per day (50 ns simulation takes almost 18 hours). Is
> > this realistic or not?
> > Thanks in Advance
> > Asma
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