Dear all,
I'm trying to compile
amber9
on our new cluster
(Westmere / 24 Go DDR3)
for a parallel execution.
The problem is that
I get worse performance
than on our previous cluster
( Intel Itanium II/Montecito).
The walltime ratio is
only about 1.4 (Westmere/Itanium)
using 2 cores for a minimization
test job employing sander.mpi.
I get about the same result whatever
the MPI library (openmpi, intelmpi) and
compilers (ifortran, with or without MKL, gfortran) used
(with or without bintraj), ...
Does anyone have any experience
on the compilation of amber
on an Intel Westmere platform for parallel execution ?
I suppose the result would be the same
for PMEMD ? as well as for amber11 compilation
(amber11_Itanium/Amber11_Westmere) ?
A walltime ratio of 0.4 was obtained
for the gaussian g09 code (DFT test job) ... Even though
the "mathematical need" is not the same
for molecular mechanics, I
think it should be possible to improve
our amber9 binary on our new Westmere platform...
Any help will be appreciated.
Thanks in advance.
Eric H.
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Received on Tue Aug 31 2010 - 07:00:05 PDT
