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AMBER Archive (2009)Subject: RE: [AMBER] mairun
From: Ross Walker (ross_at_rosswalker.co.uk)
Hi Wen,
> Thanks for your email help. I have made sure that the PATH is set such
No no... The amber10/bin has to come at the beginning of your path since otherwise you run the risk of running a centrally installed copy of lamboot, say in /usr/bin instead of the copy that was used to build AMBER. Also you only need one of the amber10/bin or exe directories, they are the same thing.
You probably don't have AMBERHOME set correctly - you also don't state what you set DO_PARALLEL to. In your case this should probably be set to 'mpirun -np 4'
So to run the parallel test cases you would have:
export AMBERHOME=/opt/amber10/
cd $AMBERHOME/test/
lamhalt (just in case any are running)
make clean
> I also tried in test/cytosine:
Do you have write permission to the $AMBERHOME/test/ directory? You need this in order to be able to run the tests.
All the best
/\
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