Thanks Mark for your reply. Thats a sound advice. I will really take
care of. Actually, through my previous mail, I wanted to know that what
other groups are using as storage devices for the backup of their large
files, that must have figured out that which way is best-" economical
and efficient" way to store their data.
Regards,
Monika
Mark Abraham wrote:
Monika Sharma wrote:
Dear All,
We have started our venture into MD recently, for which we are using
our in-house resources. Now that MD runs are giving very large output
files like for trr files. The files keep piling up and using spaces
on the work machines. This is creating problems with the depletion of
space with every run. Can anyone please suggest an "economical and
efficient" way how to take backup of such a large files of the order
of Gb or so, so that we dont end up piling up our work machines with
such files. And the data need to be saved for future references..
First, consider whether you are producing more output than you need.
Look at the options for output frequency of positions and velocities
in .trr files, whether you should be using .xtc files, and whether you
should only be outputting subsets of your data.
Normally you only want a full frame of positions and velocities in
your .trr file with frequency with which you might ever want to do an
exact restart (and make sure your energy output frequency is a
suitable multiple so you also have energies at this time). This
frequency is invariably much smaller than the frequency with which you
want output data. If you only want position data for your solute for
your later analysis, then outputting only that group to an .xtc file
with frequency as low as you'd ever need will be a tiny fraction of
the cost of a .trr file of the whole system with positions and
velocities at every step. Be aware that analysis types that require
autocorrelation functions need data sampled much more frequently than
the characteristic times of the system.
Mark
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