This is not my league, but here are some
CPMD helpful links (code, benchmarks):
Noam Bernstein wrote:
> On May 18, 2009, at 12:50 PM, Pavel Shamis (Pasha) wrote:
>> 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.
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