[gmx-developers] Gromacs parallel I/O?

Sander Pronk pronk at cbr.su.se
Tue Jul 6 22:58:24 CEST 2010

That's true; right now only the MPI rank 0 process writes trajectories (and with -multisim multiple processes get to be rank 0 for their communicator). 
Under normal circumstances, the time spent writing out trajectories should be negligible compared to the rest of the MD algorithm. For the version beyond the soon-to-be released 4.5, we're looking into parallel I/O for the processing tools, but nothing has been decided yet.

On Jul 6, 2010, at 22:44 , Martin M. Ossowski wrote:

> Hello,
> Can anyone tell me whether one or more MPI processes are involved in writing trajectories to the disk.  My feeling is that one process, say rank 0, does all the output file writing but I would like to confirm this.
> -Thank you,
> -Martin.
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