[gmx-users] Replica exchange checkpoint error

[金 瑞涛]

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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