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AMBER Archive (2007)Subject: AMBER: REMD error
From: Jason K (jmk9jmk_at_gmail.com)
Dear AMBER,
I have been trying to run a replica exchange simulation on our departmental
mpirun -np 8 -machinefile {machine file} $AMBERHOME/exe/sander_mpi -ng 2
the groupfile being the one exemplified in the test cases (I have checked
Nevertheless, when I submit the job I get error messages similar to these:
Error: specified more groups ( 2 ) than the number of processors
[0] MPI Abort by user Aborting program !
Can anyone suggest what may be the cause of this behaviour? Is this a
I can attach the actual files containing the standard output / error as well
All help will be greatly appreciated.
Jason
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