[gmx-users] Manually aborting a simulation

Justin A. Lemkul jalemkul at vt.edu
Thu May 19 19:45:24 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list