Re: looping the optimization in full_analysis.py

Hi Doug This extreme looping should be added as an option in the full_analysis.py script. I'm not sure I would routinely use it as the computing time must be very long, but it could be useful some times... When the threading over multiple CPUs will be implemented, this option would also

Re: looping the optimization in full_analysis.py

Perhaps it might be useful to build some sort of automatic queueing routine into relax, or the full_analysis script directly? It could first run the local_tm run, then queue up and run the other tensor runs. Doug On Oct 24, 2007, at 8:25 AM, Sebastien Morin wrote: Hi Doug This extreme

Re: looping the optimization in full_analysis.py

Hi again This is exactly what I was thinking. However, there's a simple way to queue things like that out of relax (at least in Unix systems)... But, then, you need multiple scripts. Let's say you want to run every tensor in full_analysis.py one after the other... You could do something like :

Re: looping the optimization in full_analysis.py

Hi, I think it would be worth adding the code, as a queueing system within the full_analysis script could spawn multiple tensor optimizations at the same time, depending on the number of processors available on the computer (or cluster). For example, it would first run local_tm. Then,

Re: looping the optimization in full_analysis.py

Hi again You're right. This could be quite useful especially for multi-processor systems... Also, as you say, there could be other levels of queuing (that people more familiar with this topic than me could propose)... Ciao Séb Selon Douglas Kojetin [EMAIL PROTECTED], 24.10.2007: Hi, I

Re: looping the optimization in full_analysis.py

I might be able to code this up, but I would not be able to get to this for a month or so. Doug On Oct 24, 2007, at 9:24 AM, Sébastien Morin wrote: Hi again You're right. This could be quite useful especially for multi- processor systems... Also, as you say, there could be other

input data precision

Hi, How important is precision for the input relaxation data (r1, r2, noe) for relax analysis? My values were calculated using curvefit, with values using 4 decimal places. On the other hand, relax curve fitting produces rates with many more decimal places (16). Thanks, Doug

Re: Extremely long optimization times

Hi Ed I didn't have time to try your tips, but they should help me out when I try to run the full_analysis.py script again... I'll let you know if it works well or if I still get long computation times... Cheers Séb :) Edward d'Auvergne wrote: Hi, On 9/17/07, Sebastien Morin [EMAIL