[gmx-developers] Shall we ditch gro and g96 files?
lindahl at cbr.su.se
Tue Apr 1 14:34:38 CEST 2008
On Apr 1, 2008, at 1:26 PM, Mathias PUETZ wrote:
> Espresso file format, like most other ascii formats has a serious
> if you worry about parallel IO: They are hardly parallelizable.
> Even though IO may not be a problem today, given time, it will,
> as simulated systems and number of compute nodes get larger
> and serial CPU power for ASCII formatting on rank 0 no longer scales.
> I would seriously recommend to consider John's suggestion and go for
> which parallelizes well and offers high flexibility.
> For those who want the simplicity of Fortran array IO, I would
> rather spend
> a bit of extra effort to develop a comfortable reader tool, that can
> extract ascii
> readable data for those who don't want the complexity of having to
> with HDF5 directly (although HDF5 comes with it's own flexible ascii
> which might be sufficientfor most tasks).
We actually considered NetCDF a long time ago, but at that time we
decided against it since HDF5 was coming, but was too new/unstable
I think a lot of people (including me...) like to be able to do
"simple" coordinate manipulation through scripts that just grep/awk
for atom names, but I like Mathias suggestion of having a separate
tool to translate back/forth instead, and keep the "core" format HDF5.
The only thing that worries me (just a little bit :-) is that it would
make us entirely dependent on a big external library. I know that HDF5
is _very_ portable, but at least in theory we could end up in a
situation where Gromacs doesn't work on some obscure platform e.g.
because there's a compiler bug affecting HDF5.
Of course, that might be a reasonable compromise, but since I ended up
doing my own implementation of the Unix external data representation
(XDR) when we first ported Gromacs to windows I've toyed around with
the idea of having some minimal built-in HDF5-generating code as a
Mathias/John, do you or anybody else have any experience from using
HDF5 for development? Have there been different library versions that
you need to install, or do packages usually include their own copy of
> > Message: 5
> > Date: Mon, 31 Mar 2008 13:42:41 -0700
> > From: "John Chodera" <jchodera at gmail.com>
> > Subject: Re: [gmx-developers] Shall we ditch gro and g96 files?
> > To: "Discussion list for GROMACS development"
> > <gmx-developers at gromacs.org>
> > Message-ID:
> > <14cc10610803311342i7f9ed758r8ed8fe95569573da at mail.gmail.com>
> > Content-Type: text/plain; charset=ISO-8859-1
> > Gentlemen,
> > I know I don't chime in very often here, but I wanted to take this
> > opportunity to say that I very much support the idea of replacing
> > limited-precision text-based formats like .gro, .pdb, and .g96 with
> > more flexible, portable, full-precision file formats.
> > Berk's suggestions of Espresso sounds very reasonable, but I would
> > encourage you to instead look at netCDF and HDF5:
> > netCDF:
> > http://www.unidata.ucar.edu/software/netcdf/
> > HDF5:
> > http://hdf.ncsa.uiuc.edu/HDF5/
> > Both of these formats provide easy-to-use libraries with APIs that
> > support nearly every language you could want to use (including C,
> > Fortran, and Python). They provide platform-independent, extensible
> > formats for storing numerical information. Both provide attribute
> > support, and HDF5 even allows hierarchical organization of objects,
> > making it very much like XML but with support for multidimensional
> > arrays of the same precision as used internally in gromacs. The
> > libraries are robust, efficient, and well-supported.
> > AMBER, for example, has already moved to netCDF for their trajectory
> > format, though (unfortunately) not yet for their coordinate/restart
> > files.
> > http://amber.scripps.edu/netcdf/nctraj.html
> > Cheers,
> > John
> > --
> > Dr. John D. Chodera <jchodera at gmail.com> | Mobile :
> > Postdoctoral researcher, Pande lab | Lab phone :
> > Department of Chemistry, Stanford University | Lab fax :
> > http://www.dillgroup.ucsf.edu/~jchodera
> > On 29/03/2008, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> > > Hi,
> > >
> > > as you are aware all coordinate files have their drawbacks.
> > > - gro & pdb have limited space for coordinates which is
> problematic for
> > > simulating large systems
> > > - pdb has no velocities
> > > - gro & g96 can not store information on the element (i.e. can
> > > distinguish between Calpha and Calcium or Hgamma and Mercury,
> pdb can do
> > > this)
> > > - gro stores non-rectanular boxes in an awkward manner
> > >
> > > I would therefore propose to make better coordinate file format
> that has
> > > - coordinates
> > > - velocities
> > > - box as three edges and three angles (as in pdb file)
> > > - atom name (and number)
> > > - residue name and number
> > > - element type (we could also introduce special elements for
> > > atoms or course grained particles, but they should not overlap
> with real
> > > elements)
> > > - variable format (no fixed column widths)
> > >
> > > In order to encourage the use of such a more flexible file
> format I
> > > would then propose that we remove the facility for writing gro
> and g96
> > > files.
> > >
> > > Please let me know what you think.
> > >
> > > --
> > > David van der Spoel, Ph.D.
> > > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala
> > > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax:
> > > spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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> > End of gmx-developers Digest, Vol 48, Issue 1
> > *********************************************
> Viele Grüsse / Best regards,
> Dr. Mathias Pütz
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Erik Lindahl <lindahl at cbr.su.se> Backup: <erik.lindahl at gmail.com>
Assistant Professor, Computational Structural Biology
Center for Biomembrane Research, Dept. Biochemistry & Biophysics
Stockholm University, SE-106 91 Stockholm, Sweden
Tel: +46(0)8164675 Mobile: +46(0)704218767 Fax: mail a PDF instead
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