[gmx-users] Using Gromacs on Condor

Natalie Stephenson Natalie.Stephenson at postgrad.manchester.ac.uk
Wed Apr 27 13:08:54 CEST 2011


I was wondering if anyone new a way to run mdrun commands through a condor system.  I've been told by the people that run our system that unless I can split it into seperate threads then I would not be able to run it as a job, because it would just get stopped in the morning - which from what I've seen would just end my simulation and I would have to start again.

Currently my simulations are taking around a month - which as I'm nearing the end of this project is getting quite frustrating as you can imagine.  Any ideas on how I can speed this without buying a new computer (which is an idea I've had veeto'd from my supervisor many many times!) would be much appreciated!!!

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