Thank you very much for the suggestions. I will look carefully for the
convergence of my PMF to see if it is the problem.
Cheers,
Rebeca.
From: x.peri...@rug.nl
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] different results in different machines
Date: Thu, 11 Feb 2010 20:00:32 +0100
On Feb 11, 2010, at 7:40 PM, Rebeca García Fandiño wrote:Hi,
I am doing PMF calculations using Gromacs 3.3.3, and I have found very
different results using 2 different machines. Attached you can see that the
graphics are really different for both cases (about 10 KJ/mol!!). The version
of Gromacs (3.3.3) and number of processors used (2) is the same for both
calculations. The .tpr files and all the starting files are identical for both
calculations. The only thing that changes is the machine where they were
carried out.
I have checked the energy files for both cases, and they are different, but
taking into account the stochastic effect, I suppose it is normal. There are
slight differences in the energies in the step 0 for some of the windows (but
in the 5th decimal number, so they should not be important, I suppose). Well
this might be a problem but the 5th decimal is pretty far.
Any idea of the cause of the problem? Has anyone experienced similar problems?
Any suggestion will be much appreciated.
Thanks a lot for your help, in advance.
the only thing you have left is that you have not sampled enought ... soyou
have not reached convergence.Did you try to repeat the calculation on the ame
machine changing the initial velocities ?
Cheers,
Rebeca Garcia
Elige un juego de Messenger. Reta a un amigo. ¡Pruébalo ya!
<comparation_neuron_ngs.pdf>--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_________________________________________________________________
Ibex 35, comparadores de hipotecas, Euribor, foros de bolsa. ¡Nuevo MSN Dinero!
http://dinero.es.msn.com/--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
