Preprocessor and machine-dependency

User discussions
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1

GROMACS version: 2024-dev
GROMACS modification: Yes

Hi GROMACS Team,

a.) Is the .tpr generated by grompp machine-independent, can I generate .tpr files on my personal computer, copy them to a cluster and expect to run valid simulations with them?
b. ) If yes, can doing this have any impact on the performance of the simulation?

Thanks in advance,
Best,
Nitin Malapally

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Yes, they are machine-independent. Just make sure that you are not generating the tpr with a more recent GROMACS version than the version on the cluster. It does not have any impact on the performance if you generate the tpr on another machine. It is a very common thing to do.

EDIT: I just realized I’m not quite sure if there would be any difference if you intend to run in double precision and the tpr is generated in a mixed precision version of GROMACS.

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Thanks @MagnusL for your straightforward and helpful reply. Yes, the version and floating-point precision are always the same. :)