Looking at my old data, I can see that writing out of data between each global fit analysis before took around 30 min.
They now take 2-6 mins. I almost can't believe that speed up! Could we devise a devel-script, which we could use to simulate the change? Best Troels 2014-06-04 14:24 GMT+02:00 Troels Emtekær Linnet <[email protected]>: > Hi Edward. > > After the changes to the lib/dispersion/model.py files, I see massive > speed-up of the computations. > > During 2 days, I performed over 600 global fittings for a 68 residue > protein, where all residues where clustered.I just did it with 1 cpu. > > This is really really impressive. > > I did though also alter how the grid search was performed, pre-setting > some of the values from known values referred to in a paper. > So I can't really say what has cut the time down. > > But looking at the calculations running, the minimisation runs quite fast. > > So, how does relax do the collecting of data for global fitting? > > Does i collect all the R2eff values for the clustered spins, and sent it > to the target function > together with the array of parameters to vary? > > Or does it calculate per spin, and share the common parameters? > > My current bottle neck actually seems to be the saving of the state file, > between each iteration of global analysis. > > Best > Troels > _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
