[gmx-users] Storage of large output files
Alan Dodd
anoddlad at yahoo.com
Thu Aug 9 11:56:17 CEST 2007
I've always used HDDs for the main backup/working copies, and DVDs for longer-term backup. You can get hold of 100x spindles of DVDs quite cheaply these days... I wouldn't call it convenient, though.
----- Original Message ----
From: Monika Sharma <mon_sharma at research.iiit.ac.in>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Thursday, August 9, 2007 10:48:52 AM
Subject: Re: [gmx-users] Storage of large output files
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
> _______________________________________________
> gmx-users mailing list gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before
> posting!
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.
_______________________________________________
gmx-users mailing list gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
____________________________________________________________________________________
Take the Internet to Go: Yahoo!Go puts the Internet in your pocket: mail, news, photos & more.
http://mobile.yahoo.com/go?refer=1GNXIC
More information about the gromacs.org_gmx-users
mailing list