[gmx-developers] Re: TNG format in Gromacs

Peter Kasson kasson at stanford.edu
Tue Apr 17 18:29:23 CEST 2012

Hmm--maybe we need to think about our goals here.

I would assert that parallel I/O capabilities are the exotic
requirement rather than portability to a wide range of
hardware/software platforms.  The great majority of hardware platforms
and simulations (even on big Cray machines) will not require parallel
I/O.  So if parallel capability is driving a Gromacs standard, I think
that may be a mis-weighted priority.

That question aside, there's the issue of what we want in a trajectory
standard.  My personal preference would be to go with a standard
header/wrapper format *if* we can get a lightweight portable version
that could be shipped with Gromacs e.g. xdr libraries.  But I'm not
strongly wedded to this vs. a simple home-build format, but it's a
preference.  My suggestion would be that if a developer feels strongly
about HDF5, he or she might prepare a lightweight version.


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