[gmx-users] Manually aborting a simulation

[Justin A. Lemkul]

Andrew DeYoung wrote:
> Hi, 
> 
> I have started a lengthy equilibration run, and I just realized that I have
> one of my parameters set incorrectly in my mdp file.  Is there any way that
> I can manually abort the run? 
> 
> I am using Gromacs 4.5.4 with parallel simulation with MPI and the command:
> 
> mpirun  -machinefile cp -np 8 mdrun -s nvt-pr.tpr -o nvt-pr.trr -c water.pdb
> -e nvt-pr.edr -g nvt-pr.log &  
> 

Use 'ps' to locate the process ID and kill it in the terminal.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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