[gmx-users] How to restart mdrun at a specific time from checkpoint

[Mark Abraham]

Hi,

You can start from any cpt you have, but each file contains only one
snapshot. So you can't arbitrarily restart unless you saved cpt files
manually. Using mdrun -noappend is a good way to do this, but leaves you
with manual work to do concatenating files for your analysis. Or archive
your cpt files between runs. But be aware that you will not generally be
able to repeat the same trajectory from any checkpoint, so only do this if
you have an appropriate reason.

Mark

On Tue, 8 Nov 2016 05:45 张慧玲 <hl.zhang at siat.ac.cn> wrote:

>
>
> But the -cpi option will restart mdrun from checkpoint  at time 46840ps, I
> want to start from a previous time, for example 45000ps.
>
>
> Hui
> >
> > Message: 4
> > Date: Mon, 7 Nov 2016 22:14:47 -0500
> > From: Justin Lemkul <jalemkul at vt.edu>
> > To: gmx-users at gromacs.org
> > Subject: Re: [gmx-users] How to restart mdrun at a specific time from
> >  checkpoint
> > Message-ID: <ddc524b6-9205-dbf2-2c7c-8776e62812e0 at vt.edu>
> > Content-Type: text/plain; charset=UTF-8; format=flowed
> >
> >
> >
> > On 11/7/16 10:01 PM, ??? wrote:
> > > Hi,
> > >     my mdrun stopped at 46840ps, I want to restart the mdrun at
> 45000ps from checkpoint. How could I told the mdrun to do this???
> >
> > Supply that checkpoint file to mdrun -cpi.
> >
> > http://www.gromacs.org/Documentation/How-tos/Doing_Restarts
> >
> > -Justin
> >
>
>
>
>
>
>
>
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>