[gmx-users] General conceptual question about advantage of GPUs

Andrew DeYoung adeyoung at andrew.cmu.edu
Tue Apr 9 17:38:13 CEST 2013


For the past 2 years I have been running Gromacs on a standard Linux cluster
(with nodes containing 24 CPUs).  As you know, Gromacs scales excellently
(and is super efficient), and since the CPUs are Intel Xeon 2.4 GHz
processors, the simulations run quite fast (I can run 10 ns of ~7000 atoms
in ~2 days on 24 CPUs).  Can I expect GPUs to be any or much faster than
these CPUs?

There is a rumor in the department that GPUs can give a performance increase
of 10-40 times relative to CPUs, although that group is using another MD
package.  I am curious whether this performance improvement is typical.  (I
would not expect it for Gromacs, though, since Gromacs is already super

If you have time, do you know of any review or opinion papers that might
discuss the advantages (advantages of performance or otherwise) of using
GPUs over CPUs?

Thanks for your time!

Andrew DeYoung
Carnegie Mellon University

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