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
--
========================================
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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