Hi Bill
$ which MMPBSA.py
/Users/george1/Programs/amber11_parallel/bin//MMPBSA.py
$ which MMPBSA.py.MPI
returns nothing.
I guess MMPBSA.py.MPI was not installed by default and that I have to install it separately. Am I right?
Cheers
George
On Dec 17, 2010, at 4:59 PM, Bill Miller III wrote:
> Is $AMBERHOME/bin (I am assuming this is the /bin you are talking about) in
> your $PATH? What is the result of typing `which MMPBSA.py` or `which
> MMPBSA.py.MPI`?
>
> -Bill
>
> On Fri, Dec 17, 2010 at 10:37 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
>> Hi everybody,
>>
>> I'm using amber11-parallel.
>>
>> My /bin directory contains MMPBSA.py but not MMPBSA.py.MPI
>>
>> Trying to run mpirun -np 4 MMPBSA.py.MPI etc. aborts as the MMPBSA.py.MPI
>> executable cannot be found.
>>
>> Am I missing something?
>>
>> Your help will be greatly appreciated. Thanks in advance
>>
>> George
>>
>>
>>
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>>
>
>
>
> --
> Bill Miller III
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-6715
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Received on Fri Dec 17 2010 - 08:30:05 PST
