[gmx-users] RESTARTING THE CALCULATION
nehaphysics17 at gmail.com
Mon Mar 12 17:44:05 CET 2018
gmx mdrun -s md.tpr -cpi md_step17960400.cpt
It says, Checkpoint file corrupted or truncated or you are out of disk
I have deleted files of higher MB. Why the problem persists?
On Sun, Mar 11, 2018 at 10:55 PM, Mark Abraham <mark.j.abraham at gmail.com>
> Exactly as you ran the original simulation, plus pass the name of the
> latest checkpoint file to -cpi. Back up your files first.
> On Sun, Mar 11, 2018 at 6:18 PM Neha Gupta <nehaphysics17 at gmail.com>
> > 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
> > --
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