On Tue, Sep 04, 2012, Gustavo Seabra wrote:
>
> How can we compile a parallel version of ptraj?
We no longer support parallel ptraj. As you have discovered, you would need
to install and configure pnetcdf. If you still have old versions of Amber,
you could get ptraj.MPI from there.
But more to the point: why do you want this? Our experience was that for most
applications, there were much better approaches to parallelism, such as
processing parts of trajectories with simultaneous runs of the serial code.
Plus, the cpptraj code is parallelized using openmp, which is often more
effective than the parallelization model used in ptraj itself.
If you describe the sorts of things you want to do that don't work well with
serial ptraj, people on the list may have some suggestions.
...dac
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Received on Tue Sep 04 2012 - 11:30:04 PDT
