[gmx-users] Manually aborting a simulation

Andrew DeYoung adeyoung at andrew.cmu.edu
Thu May 19 19:40:53 CEST 2011


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 &  

Thank you.

Andrew DeYoung
Carnegie Mellon University

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