[gmx-users] multiple MD runs within ONE MD script
mark.abraham at anu.edu.au
Sun Jun 8 04:59:44 CEST 2008
> Thank you, David,
> >> mdrun -multi comes closest, but you have to generate 100 tpr files
> Still interesting, I haven't used Gromacs so far.
> So this is still ONE Gromacs run, I just have produce 100 tpr files first?
> You already see that I am most worried about the initial overhead of an
> MD run.
The per-simulation startup cost for an N-size -multi run is essentially
the same as the cost for N non-multi runs. You just get lower walltime for
the whole job, from the trivial parallelism.
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