[gmx-users] How to extend my incompleted simulation? (not extend a completed one)
nedomacho at gmail.com
Thu Dec 29 19:28:03 CET 2016
add "-cpi state.cpt -append " into your mdrun command and submit it.
This is useful:
On Dec 29, 2016 11:24 AM, "Zhang, Cheng" <c.zhang.11 at ucl.ac.uk> wrote:
> Dear Gromacs,
> I would like to extend my simulation.
> 200 ns was put in the "md.mdp" file, which was used to build "md_0_1.tpr".
> Then, I use "mdrun -deffnm md_0_1" to submit "md_0_1.tpr".
> Due to the limitation on our cluster, only 5 ns (for example) was
> simulated when the job finishes. The "md_0_1.tpr" file is NOT changed, and
> I got other new files but WITHOUT a cpt file (why?):
> ) md_0_1.trr
> ) md_0_1.xtc
> ) md_0_1.edr
> ) md_0_1.log
> So I want to continue the simulation from the end of 5 ns. How should I do
> I am not quite sure if I understand correctly from http://www.gromacs.org/
> Documentation/How-tos/Extending_Simulations, and I also feel this link
> does not address my problem, as the tpr file was not changed in my case.
> Thank you.
> Yours sincerely
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