[gmx-users] checkpoint files with replica exchange/ -multidir

[Daniel Burns]

Thanks Mark,

>From my experience so far if I stayed at 4ps, I would continue to get lower
exchange rates.

As for starting at 1ps, my system must not have been equilibrated because
it was blowing up on the first exchange attempt which Is why I decided to
restart with the checkpoint file.

Dan

On Thu, Mar 12, 2020 at 2:44 PM Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> On Thu, 12 Mar 2020 at 20:39, Daniel Burns <dburns at iastate.edu> wrote:
>
> > Hello,
> >
> > I'm using 2 replicas to test exchange conditions.  I restarted a run and
> > included the checkpoint file name (which is identical in each directory
> > provided under the -multidir option).  After the restart, I'm getting
> 100%
> > exchange when before it was 50%.
> >
> > Does the -cpi option work properly for replica exchange/ multidir runs?
> >
>
> As far as we know :-)
>
> The only thing I changed was the exchange attempt frequency from every 4ps
> > to 1ps.
> >
>
> What happens if you start at 4 and stay there? Start at 1 and stay there?
>
> Mark
>
>
> > Thank you,
> >
> > Dan
> > --
> > 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.
> >
> --
> 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.
>