[gmx-users] Re: I want to stop my run
Dr. Vitaly Chaban
vvchaban at gmail.com
Wed Dec 12 14:38:22 CET 2012
> On Wed, Dec 12, 2012 at 10:26 AM, Ali Alizadeh <
> ali.alizadehmojarad at gmail.com> wrote:
>> Dear All users
>> How can i stop my mdrun before it reaches to final step?
>> My mdrun will finish tomorrow but my system is turned off today,
>> How can i get completely output files( .gro , .xtc , .trr )?
>> Can i analyze my simulation when my run is killed?
>> Ali Alizadeh
Dear Ali Alizadeh -
Yes, you can analyze your system. Even you can do this, if your system
But if you just terminate the mdrun process immediately, you may get
an incomplete last coordinates/energy frame.
There are many scientific software, which have a parameter key, which
is read at each time-step. If certain value is found for this key,
than the run stops correctly at the very next iteration. I am not
aware if gromacs has such a mechanism, as well as I do not think it
would be widely used.
Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark
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