[gmx-users] Intel composer vs. Intel Studio

[Peter C. Lai]

What performance are you getting that you want to improve more?
Here's a datapoint from the last simulation I ran:

Currently running gromacs 4.5.4 built with icc+fftw+openmpi on infiniband 
qdr and I get about 9.7ns/day on 64 PP nodes with 4 PME nodes (68 total 
2.66ghz X5650) on my 99113 atom system in single precision....

I find that it is more important to optimize your PP/PME allocation than 
microoptimizing the code...

I also find that at some point above 232 nodes (I don't remember what the exact
number is), mdrun will complain about the overhead it takes to communicate
energies if am having it communicate energies every 5 steps; which is a
reflection on thea limitation of the infrastructure than the code too.

On 2011-12-27 06:48:23AM -0600, Mark Abraham wrote:
> On 12/27/2011 11:18 PM, Sudip Roy wrote:
> > Gromacs users,
> >
> > Please let me know what is the best option for gromacs compilation
> > (looking for better performance in INFINIBAND QDR systems)
> >
> > 1. Intel composer XE i.e. Intel compilers, mkl  but open MPI library
> >
> > 2.  Intel studio i.e. Intel compilers, mkl, and Intel MPI library
> 
> GROMACS is strongly CPU-bound in a way that is rather insensitive to 
> compilers and libraries. I would expect no strong difference between the 
> above two - and icc+MKL+OpenMPI was only a few percent faster than 
> gcc+FFTW+OpenMPI when I tested them on such a machine about two years ago.
> 
> Mark
> 
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Peter C. Lai			| University of Alabama-Birmingham
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