[gmx-users] Switching Group to Verlet

Mahmood Naderan mahmood.nt at gmail.com
Sat Oct 22 17:44:19 CEST 2016


As I read the printf statement for that in the source code, I think it is
possible to define my own  counter and control that messa print.

Thanks for your help
On Oct 22, 2016 4:52 PM, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:

> 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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