[gmx-users] GROMACS with different gcc and FFT versions but one unique *tpr file

Carsten Kutzner ckutzne at gwdg.de
Thu Nov 8 15:48:53 CET 2012

Hi Thomas,

the .tpr files you prepare should be identical if you prepare them with the same
Gromacs version - regardless of the compiler. You can check that with gmxdump and
a diff if you like.

If you run these .tpr files using different machines or different compilers they
will not be numerically identical. Even if you run them twice on the same machine
but with dynamic load balancing on, they will not be numerically identical any


On Nov 8, 2012, at 3:43 PM, Thomas Schlesier <schlesi at uni-mainz.de> wrote:

> Dear all,
> i have access to a cluster on which GROMACS is compiled with a different version of GCC and a different FFT libary (compared to the local machine).
> Will this affect simulationns if i prepare the *.tpr on the local machine and run the simulation on the cluster and the local machine?
> Sorry if this is a dumb question. I could imagine that the two simulations will be not numerical identical due to the different FFT libaries, but how strong this effect is and what else could happen i have no idea...
> Greetings
> Thomas
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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