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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