Hi Dan
I followed your advices and I found that is was the third reason you just said.In the restart files there were two duplicate temperatures because of the crash.With this uncomplete restart files I cannot restart the process normaly.I'm afraid that there was no solution except a new restart using Amber10.Thank your very much.
> -----原始邮件-----
> 发件人: "Daniel Roe" <daniel.r.roe.gmail.com>
> 发送时间: 2014年10月10日 星期五
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] Questions about restarting REMD simulations
>
> Hi,
>
> There are a few possibilities here. One is that you are not actually
> restarting your runs (i.e. irest = 0) and the temperatures in two or
> more of your input files are the same. The second is that you are
> restarting (irest=1) but your restart files do not have temperatures,
> so they are using the temperatures in your input files and the first
> case is in effect. The last is that you are restarting and two of your
> restart files do actually have the same temperature. This can happen
> e.g. if the previous run crashed in the middle of writing restart
> files and some were left at the previous restart point. You can check
> the time stamps on your restart files to see if this is the case. This
> is usually more of an issue if you are writing restarts very
> frequently.
>
> One way you can check the temperatures in your restart files (if they
> are ascii) is:
>
> head -2 restart.* | sort -g -k 3 | tail -n X
>
> Replace 'restart.*' with any filename mask that will select all of
> your restart files and 'X' by the number of restarts you have.
>
> If you have duplicate temperatures in your restarts you will just have
> to start a new run, which may not be too bad.
>
> -Dan
>
> On Fri, Oct 10, 2014 at 12:25 AM, 王漠野 <wangmoye13.mails.ucas.ac.cn> wrote:
> >
> >
> >
> >
> > Hello,
> >
> > I met a problem in my REMD process,could anyone help me please?
> >
> > I am trying to restart a replica-exchange MD simulation. But this is the message I get in the rem.out.xxx files.
> >
> > TEMPERATURES OF 2 REPLICAS MATCH!
> >
> >> NOT ALLOWED FOR TEMPERATURE REMD
> >
> > In other replays someone said that check the header in the restart files to see if they are all the same time stamp.I read my restart files I found that there was nothing wrong with them.What should I read in the files so that I can find the errors? And my job was killed during the process.With this condition,what should I do with my restart files and how to resart the REMD process normaly? I am using the Amber10 now.
> >
> > Thank you!
> >
> > Wangmoye
> >
> > University of Chinese Academy of Sciences
> >
> > E-mail:wangmoye13.mails.ucas.ac.cn
> >
> >
> >
> > --
> > 王漠野
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
--
王漠野
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Received on Fri Oct 10 2014 - 19:30:02 PDT
