On 20/05/2011 3:45 AM, Justin A. Lemkul wrote:
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.
The above command will only still be running if its terminal is still
alive, and from that terminal you can use "jobs", which will give you a
small number associated with all such running processes. Now "kill %n"
will kill it, or "fg %n" to bring it to the foreground so that Ctrl-C
will kill it.
Mark
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