To target the grid search, what will need to be done is to have a grid search of grid searches. This was discussed in the thread starting at https://mail.gna.org/public/relax-devel/2007-03/msg00088.html, Message-id: <[EMAIL PROTECTED]>). I think that this idea should be targeted specifically to the model-free minimise() function. It should occur within the main minimisation loop but only when grid searches are detected. Additionally it should only occur when the param_set is 'diff' (diffusion parameters variable, model-free parameters fixed). No grid search should ever be executed on the 'all' parameter set (diffusion parameters variable, model-free parameters variable) because the grid search will be way to big. Currently a RelaxError is thrown for this situation. The grid search of the param_set of 'mf' and 'local_tm' (diffusion parameters fixed) should also not be parallelised as there are multiple spin systems to send out to nodes and the grid search is relatively quick.
Ideally you would be able to detect how many nodes are in the cluster through mpi4py and then split up the 'diff' model-free grid into maximally that many blocks. Then a grid search will need to be carried out. Each element of the grid search loop would run the true grid search from the minimisation code on a subset of the full grid and then store the results (parameter vector + min stats). Once all the elements have been calculated, the minimised parameter vector is the result from the element which has the lowest chi-squared value. These changes will necessarily be more extensive than the current changes to 'specific_fns/model_free.py'. Cheers, Edward On 3/30/07, Gary S. Thompson <[EMAIL PROTECTED]> wrote:
Do you have any thoughts on the question of how to parallelise grid searches and monte carlo runs and where to dig into the code base? regards gary note I have already realise one wrinkle about paralleliseing the montecarlo runs. We need to have consistent (!) use of random numbers on the various processors. Therefore am going to create a command in processor that will create and resturn a block of random numbers (I guess we also need to think about what distributions we need as well) regards gary -- ------------------------------------------------------------------- Dr Gary Thompson Astbury Centre for Structural Molecular Biology, University of Leeds, Astbury Building, Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024 email: [EMAIL PROTECTED] Fax +44-113-2331407 -------------------------------------------------------------------
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