8 1:17 am (GMT+10:00)
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Replica exchange checkpoint error
Hi,
They got opened immediately. Fifteen minutes before the checkpoint file.
Mark
On Sat, Jan 27, 2018, 15:09 金 瑞涛 <jinrui...@hotmail.com> wrote:
> Hello Mark
>
> Thanks
riginal message
> From: Dhaniram Mahato <bioinfo...@gmail.com>
> Date: 27/1/18 3:14 pm (GMT+10:00)
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Replica exchange checkpoint error
>
> you can try by adding this line in your mdrun_mpi command.
>
> mdrun_mpi -
og file were still updated?
>
> Best regards
>
> Riotto
>
>
>
> Sent from my Samsung Galaxy smartphone.
>
>
> Original message
> From: Mark Abraham <mark.j.abra...@gmail.com>
> Date: 28/1/18 12:47 am (GMT+10:00)
> To: gmx-us...@gromac
ct: Re: [gmx-users] Replica exchange checkpoint error
you can try by adding this line in your mdrun_mpi command.
mdrun_mpi -s topol.tpr -cpi state.cpt -append -multi 48
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Date: 28/1/18 12:47 am (GMT+10:00)
To: gmx-us...@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
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
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
