On Mon, May 19, 2014, Sanjib Paul wrote:
>
> $AMBERHOME/bin/pmemd.cuda.MPI -O -i mdin -o mdout -p prmtop -c inpcrd -r
> rst -x mdcrd
You can't just directly run an MPI-enabled code. It's always something
like:
/path/to/mpirun -np n $AMBERHOME/bin/pmemd.cuda.MPI .....
Since your test cases work, you should just look at how they work, and do
the same thing. And since the test cases work, you should be in good shape,
but just need to do the same thing that the test cases are doing.
....dac
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Received on Mon May 19 2014 - 14:30:02 PDT
