Hi Stefano, Unfortunately this is an difficult problem, in many cases being impossible without hugely slowing down the calculations, that not many other number crunching programs will handle. Depending on what you exactly would like to do (log out, shut down, suspend, etc.), there are different solutions. Maybe the nohup command is what you need (https://en.wikipedia.org/wiki/Nohup) - this allows you to log out but the calculation will keep running.
This may not be exactly what you would like but I have written the dauvergne_protocol auto-analysis, which is the protocol behind the GUI model-free analysis, to handle crashes or accidental shut downs. You can see the protocol at: http://www.nmr-relax.com/api/3.2/auto_analyses.dauvergne_protocol-module.html http://www.nmr-relax.com/api/3.2/auto_analyses.dauvergne_protocol-pysrc.html It is very important that you understand this protocol that I developed. Or at least know what it is, why it exists, and that you are using it. For each stage of the protocol, results files are saved. When the protocol is started, for each global diffusion model the determine_rnd() method will find all previous results files and work out which round of optimisation it is up to: http://www.nmr-relax.com/api/3.2/auto_analyses.dauvergne_protocol-pysrc.html#dAuvergne_protocol.determine_rnd Then the execute() method will load the diffusion tensor data from the last result file and continue with the next round of optimisation. To use this, it is best that you save the relax state before clicking on the 'Execute' button. Then when you would like to halt the calculation, simply close relax. All calculations for the current round of optimisation will be lost, but all previous rounds will be saved and safe. To restart, make sure you are in the same directory as before, load the state you saved, then click on 'Execute'. I hope this helps. Regards, Edward On 28 May 2014 09:04, Stefano Luciano Ciurli <stefano.ciu...@unibo.it> wrote: > Hi Edward et al.m > i there a way to halt a calculation and restart it later on? > Stefano > > On May 27, 2014, at 5:32 PM, Edward d'Auvergne wrote: > >> Hi Stefano, >> >> That is the correct procedure to set up the analysis. After loading >> the relaxation data >> (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_loading_data.html), >> in your case via the 'Add Bruker' button, you then need to: >> >> - Set up your relaxation interactions via the 'Dipolar relaxation' and >> 'CSA relaxation' buttons >> (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_relaxation_interactions.html). >> - Set the spin isotope information >> (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_spin_isotopes.html). >> - Complete the rest of the setup >> (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_rest_setup.html). >> >> This should be sufficient. As mentioned in the execution section of >> the manual >> (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_execution.html), >> after clicking on the 'Execute' button, you should very carefully >> check all warnings in the relax controller window (or log file which >> you should store for future reference, see the --log command line >> option). You will also see in the manual that your calculation can >> take up to a week >> (http://www.nmr-relax.com/manual/new_protocol_in_GUI.html). This is >> highly dependent on the dynamics of the protein system, the quality of >> the input PDB file, the speed of your computer, and if you have used >> Gary Thompson's multi-processor framework with OpenMPI >> (http://www.nmr-relax.com/manual/multi_processor_framework.html). >> Calculation times can range from less than 1 hour to 2 weeks or more. >> >> Regards, >> >> Edward >> >> >> >> On 27 May 2014 17:10, Stefano Luciano Ciurli <stefano.ciu...@unibo.it> wrote: >>> As for this, I think I solved the problem myself: I only needed to work >>> through the dipolar relaxation, interatomic distance and CSA buttons. >>> Stefano >>> _______________________________________________ >>> relax (http://www.nmr-relax.com) >>> >>> This is the relax-users mailing list >>> relax-users@gna.org >>> >>> 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-users > _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list relax-users@gna.org 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-users
