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
