[gmx-users] Intel composer vs. Intel Studio

[Mark Abraham]

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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