[gmx-users] Replica exchange checkpoint error

[Mark Abraham]

Hi,

They got opened immediately. Fifteen minutes before the checkpoint file.

Mark

On Sat, Jan 27, 2018, 15:09 金 瑞涛 <jinruitao at hotmail.com> wrote:

> Hello Mark
>
> Thanks for repling me, i am wondering if it is file system problem, why
> the other files like trr, xtc and log file were still updated?
>
> Best regards
>
> Riotto
>
>
>
> Sent from my Samsung Galaxy smartphone.
>
>
> -------- Original message --------
> From: Mark Abraham <mark.j.abraham at gmail.com>
> Date: 28/1/18 12:47 am (GMT+10:00)
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Replica exchange checkpoint error
>
> Hi,
>
> That sounds most likely a file system has decided to go missing by the time
> the first checkpoint file is written after fifteen minutes. As such, all
> you can do is try again and complain to the cluster admins if it keeps
> happening.
>
> Mark
>
> On Fri, Jan 26, 2018, 04:09 金 瑞涛 <jinruitao at hotmail.com> wrote:
>
> > Dear Gromacs users and developers
> >
> >
> > I am currently facing a problem from one of my simulations. I am doing
> > replica exchange simulation which has 48 subsystems, when I started the
> > simulation, everything wss fine, but when I restarted them from
> checkpoint
> > file, they looked running, were keeping generating log file, trr file,
> edr
> > file, etc, but not checkpoint file were generated at all.
> >
> >
> > The version I am using is gromacs/5.1.3, any idea what is going wrong
> with
> > simulations of grimaces?
> >
> >
> > Best regards
> >
> >
> > Riotto
> >
> >
> > --
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