Dear Edward, I have run the model free analysis based on the Dauvergne protocol on our university cluster. Everything runs smoothly. The local tm model runs first, then I run the sphere, prolate, oblate, ellipsoid models separately. Each model converges for about 12 hours as I use 16 processes by employing the "mpirun" protocol. Ellipsoid finishes with 284 rounds, sphere ends in 10 rounds, prolate ends in 14 round. However, the oblate seems freeze in round 10 after about 10 days. I open the log file and see it "freezes" at the minimization part.
I searched the mailing lists and then follow "sam mahdi" tutorial to add the following lines in the protocol for oblate model: # Change some opt params. # COMMENT THESE OUT FOR REAL CALCULATION. THIS IS ONLY TO SPEED UP THE PROCESS IN ERROR SEARCHING. dAuvergne_protocol.opt_func_tol = 1e-5 dAuvergne_protocol.opt_max_iterations = 1000 I submit the new oblate yesterday and now it is at round 14. Is that normal the oblate model running so slowly? For the tolerance, setting at which value is reasonable for publication? I know the default tolerance for relax is 1e-25, but I do not know when the oblate model will finish at this point. Thanks, Shen _______________________________________________ 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
