[gmx-users] Switching Group to Verlet

[Mark Abraham]

Hi,

In theory, yes. But energy minimization is only sometimes done on a
cluster, and when it is done on one, it's mostly part of a larger workflow,
for which there is a lot more I/O, network and terminal-output traffic from
other GROMACS system-preparation tasks.

Mark

On Sat, Oct 22, 2016 at 2:48 PM Mahmood Naderan <mahmood.nt at gmail.com>
wrote:

> Well such message flooding  that is written in the log file at every step,
> the network will be a bottleneck affecting the performance of the other
> jobs
>
> Regards,
> Mahmood
>
>
>
> On Sat, Oct 22, 2016 at 3:42 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > This is an energy minimization. Its behaviour is to print every step, and
> > if that's verbose, it doesn't matter for the number of steps that are
> > typically required. A dynamical simulation has different needs and works
> > differently.
> >
> > Mark
> >
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