[AMBER] Number of cores for a parallel job

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 28 Jan 2014 13:29:01 +0100

Dear Amber Users,

We use sander 10 & recently got sander 12...

 From tests carried out in the past on SMP hardware (with shared
memory) it looks like sander better runs on 2^n core systems; i.e.
with 2, 4, 8, 16, 32, 64... cores. This means the scaling is not good
for instance with 24 cores. Is it correct? On the contrary, on the
same SMP systems it looks like Gaussian 09 scales quite well on 16 or
24 cores.

Why Sander does not scale well on 24 cores? Does the same rule (good
scaling on 2^n cores) apply with pmemd? what about psander or gromacs?

Thank you,
regards, Francois

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Received on Tue Jan 28 2014 - 04:30:03 PST
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