On Sat, Sep 29, 2012, Sindrila Dutta banik wrote:
>
> I install parallel version of amber11 using following command as
> mentioned in the manual
>
> cd $AMBERHOME/AmberTools/src
> ./configure -mpi gnu (as an example)
> cd ../../src
> make clean (important! don’t neglect this step)
> make parallel
>
> And the I apply the following command for test
>
> cd $AMBERHOME/test
> export DO_PARALLEL='mpirun -np 4'
> make test.parallel
Assuming the above tests mostly passed, you appear to be in good shape. To
run parallel jobs, use the "mpirun" command, e.g.
mpirun -np 4 sander.MPI -O -i mdin .....
will run sander in parallel on 4 processors. This assumes that mpirun and
sander.MPI are both in your PATH.
...good luck....dac
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Received on Sat Sep 29 2012 - 15:00:03 PDT
