[gmx-users] g_covar for many large runs
syang at physics.ucsd.edu
Tue Apr 5 21:59:10 CEST 2005
Just curious, how long would it take to generate this 1TB file if I tried?
On Tue, 5 Apr 2005, David wrote:
> On Tue, 2005-04-05 at 11:53 -0700, Sichun Yang wrote:
> > Hi,
> > I have generated around 1,000 large runs, and each run has about 1GB
> > output. How can I avoid using trjcat to generate one 'HUGE' file in order
> > to get g_covar done?
> That would be a 1 Tb file. Interesting.
> You'll have to modify g_covar such that it can read multiple files
> sequentially and process them. Check trjcat for the multi-file reading
> code. I'm afraid it will take a long time. An alternative would be to
> modify g_covar to write out the covariance matrix before diagonalizing,
> then write a program to read all the 1000 covariance matrices and sum
> It would be very nice if reading many files could be done automatically
> because it would make the whole trjcat business superfluous... All the
> logic is there, it just has to be combined into a library function.
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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