[gmx-users] Gromacs on "HPC workstations" ?

Jonathan KHAO jonathan.khao at gmail.com
Tue Apr 10 11:47:52 CEST 2012


I'm currently looking for hardware solutions to run MDs and would like to
benefit from your experience concerning the hardware. It would mainly be
simulations in the range of several thousands of CPU hours, and occasionally
for hundreds of K hours (paralleled on 64 to 256 nodes max). 

There's a link of Erik Lindahl's Building Clusters on gromacs website, but
it's now 5 years old and the balance between pros and cons of having a rack
vs a workstations might have considerately changed (thinking about 16-core
interlagos chips allowing to have 64-cores on a single workstation). Also,
with the increasing availability of "HPC" cloud computing resources,
choosing between an inhouse cluster and the cloud solution can be difficult. 

So any advice concerning the use of HPC workstations (stability,
performance, cost compared to clusters) or commercial cloud solutions would
be greatly appreciated ! 

Thanks in advance, 


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