cp2k bulk water benchmarks, intel xeon quadcode w infiniband

[cavallo]

Axel wrote:
> hi everybody,
>
> since there were several discussions on the performance and
> scaling of cp2k, i just done a series of benchmark runs on our
> new cluster and uploaded a graph with the resulting data to.
>
> http://groups.google.com/group/cp2k/web/cp2k-water-bench-cmm.png
>
> scaling is quite ok for the larger systems. the main result is that
> with quad-core nodes it is almost always better to use only half
> the cores (this was expected, but at the time of purchase the
> quad-cores were cheaper than the available dual-core cpus).
>
> a few notes on hard and software:
> each node has 8GB RAM and two 2.66GHz intel xeon E5430 quad-core cpus
> (45nm)
> the nodes were manufactured by dell
> OS: Scientific Linux 5.1
> infiniband is (from /sbin/lspci): Mellanox Technologies MT25204
> [InfiniHost III Lx HCA]
> infiniband speed is 4x DDR (20 Gb/sec).
> infiniband software: ofed-1.3.1
> MPI: OpenMPI 1.2.7, using --mca btl_openib_use_srq 1 and --mca
> mpi_paffinity_alone = 1
> compiler: intel 10.1.015, optimization is set to: -O2 -unroll -
> march=pentiumpro -pc64
> scalapack/blacs/lapack/blas: intel mkl 10.0.1.014
> cp2k version: cvs as of 2008-08-29
> linker flags: LDFLAGS  = $(FCFLAGS) -i-static
> LIBS     = -L/cmm/pkg/intel/mkl/default/lib/em64t/ -Wl,-rpath,/cmm/pkg/
> intel/mkl/default/lib/em64t/ \
>            -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -
> lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
>            /cmm/pkg/lib/libfftw3.a
>
> cheers,
>    axel.