[gmx-users] RESTARTING THE CALCULATION
mark.j.abraham at gmail.com
Sun Mar 11 18:25:20 CET 2018
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> 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?
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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.
More information about the gromacs.org_gmx-users