[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script?

[Satyabrata Das]

Thank you Justin, indeed wallclock limit is there, there are
heterogeneity on performance (40 ns to 120 ns for 24:00:00)
also and to avoid the very large trr file we do follow the smaller bin.
One need to submit few time same job.
Regarding heterogeneity: in order to balance PP:PME load imbalance
 I do use -npme to allocate required no. of cpus for PME. For
different run with similar load imbalance (~ <4%) overall performance
vary. Any suggestions?


With best regards,

Satyabrata Das