Dallas B. Warren wrote:
Not exactly specific GROMACS question, but looking for some insight for
those who are sure to be encountering the same issues.
How are people now handling archiving the huge data files that are
produced when going to large simulation boxes for long periods of time?
Until recently it has been find for me to put them onto DVDs, or may be
two or three. But as the sims get bigger, that is getting to be a pain
to do.
What are the options available? Is there actually anything out there
that can archive things when you are looking at 20-50G of data files?
Or is the best option to just archive onto hard drives now?
The other side of the coin is reducing the amount of output produced.
Frequent full-precision snapshots of positions and velocities are not
necessary. Unless there's analysis techniques of which I'm unaware, the
only value the velocities have is to permit restarts. I tend to keep
such a full-precision position+velocity frame only every few hours of
compute time. For analysis, I keep positions in .xtc format every 0.1ps
(which is probably overkill) which is highly compact - bzip2 tends to
only reduce .xtc by a few percent, and plain .xtc is comparable to .trr
followed by bzip2.
As a researcher in Australia, you also have potential free access to the
mass data store facility at APAC. That's easiest to use if you are also
using their machines, as I gather you are from previous posts. Tens of
gigabytes are chicken feed there - I got 500GB last request.
Mark
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