[gmx-users] different results in different machines

Rebeca García Fandiño regafan at hotmail.com
Thu Feb 11 19:40:10 CET 2010

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). 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.


Rebeca Garcia 

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