On Sat, Aug 06, 2011, Aimin wrote:
>
> The mdout file "equil10.out" can be found in the attachment. Thanks.
> > mpirun -np 4 $AMBERHOME/bin/sander.MPI -O -i equil.in -p TC5b.prmtop -c
> > equil9.rst -r equil10.rst -o equil10.out -x equil10.mdcrd
Well, you are not running in parallel: there is no "nodes" statement, and
the "Flags:" list (right after RESOURCE USE) does not include MPI.
As far as I can see, either (a) the equil10.out file you posted is not the
one created by the above command; or (b) somehow a non-parallel version of
sander.MPI was created.
I can't think of anything to do but to carefully re-install sander.MPI, and run
a *short* test case with brand new file names.
....dac
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Received on Sun Aug 07 2011 - 06:00:04 PDT
