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

Satyabrata Das satyabratad04 at gmail.com
Sat May 9 08:41:27 CEST 2015

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

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