cp2k bulk water benchmarks, intel xeon quadcode w infiniband

[Axel]

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.