[gmx-users] different results in different machines

Rebeca García Fandiño regafan at hotmail.com
Thu Feb 11 21:52:01 CET 2010

Thank you very much for the suggestions. I will look carefully for the convergence of my PMF to see if it is the problem.

From: x.periole at rug.nl
To: gmx-users at 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 ?

Rebeca Garcia 

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