[gmx-users] mdrun stopped without error

[Mark Abraham]

Hi,

We also intend that this does not happen. But none of the developers use
these features much, so we need help in the form of reproducible bug
reports, please :-)

Mark

On Mon, Aug 6, 2018, 01:29 Alex <nedomacho at gmail.com> wrote:

> To be fair, Gromacs does die with absolutely nothing in all logs once in
> a while, and it is not due to queue management, of which we have none.
> In my case, with a 100% probability, it happens when the setup is
> garbage, like your boundaries are crap, or you mixed up angstroms with
> nanometers in your custom nonbonded interactions, etc, etc.
>
> This is a very useful post everyone should read.
>
> Alex
>
>
> On 8/5/2018 1:19 PM, Mark Abraham wrote:
> > Hi,
> >
> > Both the log file and the street output have the reason if GROMACS
> > understands the reason. Most likely on the information you've given is
> that
> > the queue/cluster killed the job.
> >
> > Mark
> >
> > On Sat, Aug 4, 2018, 08:31 Atila Petrosian <atila.petrosian at gmail.com>
> > wrote:
> >
> >> Hi all,
> >>
> >> I am doing md simulation. But mdrun stopped without any error in log
> file.
> >>
> >> I repeated it. But mdrun stopped again in another step.
> >>
> >> What is the reason of stopping.
> >>
> >> Best,
> >> Atila
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