[gmx-users] RESTARTING THE CALCULATION

[Mark Abraham]

Hi,

Then maybe the file is corrupted. What does gmx check say about it?

Mark

On Mon, Mar 12, 2018, 17:45 Neha Gupta <nehaphysics17 at gmail.com> wrote:

> Hi,
>
> I gave
>
> gmx mdrun -s md.tpr -cpi md_step17960400.cpt
>
> It says, Checkpoint file corrupted or truncated or you are out of disk
> space?
>
> I have deleted files of higher MB. Why the problem persists?
>
> Thanks,
> Neha
>
> On Sun, Mar 11, 2018 at 10:55 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > Exactly as you ran the original simulation, plus pass the name of the
> > latest checkpoint file to -cpi. Back up your files first.
> >
> > Mark
> >
> > On Sun, Mar 11, 2018 at 6:18 PM Neha Gupta <nehaphysics17 at gmail.com>
> > wrote:
> >
> > > Hi gromacs users,
> > >
> > > I wanted to do simulations fro 50 ns.
> > >
> > > But, due to lack of disk space, it abruptly stopped.
> > >
> > >
> > > I have md.xtc, md.cpt, md.log, md_step17960400.cpt, md_prev.cpt.
> > >
> > > How to restart the calculation and complete it successfully?
> > >
> > > Thanks,
> > > Neha
> > > --
> > > 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.
> >
> --
> 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.
>