Hi Pavel
This is not my league, but here are some
CPMD helpful links (code, benchmarks):
http://www.cpmd.org/
http://www.cpmd.org/cpmd_thecode.html
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-bench.html
IHIH
Gus Correa
Noam Bernstein wrote:
On May 18, 2009, at 12:50 PM, Pavel Shamis (Pasha) wrote:
Roman,
Can you please share with us Mvapich numbers that you get . Also what
is mvapich version that you use.
Default mvapich and openmpi IB tuning is very similar, so it is
strange to see so big difference. Do you know what kind of collectives
operation is used in this specific application.
This code does a bunch of parallel things in various different places
(mostly dense matrix math, and some FFT stuff that may or may not
be parallelized). In the standard output there's a summary of the time
taken by various MPI routines. Perhaps Roman can send them? The
code also uses ScaLAPACK, but I'm not sure how CP2K labels the
timing for those routines in the output.
Noam
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