[gmx-users] Using Gromacs on Condor

[Peter C. Lai]

Work with your condor people to recompile gromacs against MPI on their system,
if that is not already the case.
It's probably helpful to specify +ParallelShutdownPolicy = "WAIT_FOR_ALL"
in the condor submission file...
See http://www.cs.wisc.edu/condor/manual/v7.6/2_9Parallel_Applications.html
Section 2.9.4...

HTH

On 2011-04-27 06:08:54AM -0500, Natalie Stephenson wrote:
> Hi,
> 
> 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!!!
> 
> Thanks
> Natalie

-- 
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Peter C. Lai                 | University of Alabama-Birmingham
Programmer/Analyst           | BEC 257
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