All you would have to do is submit a job that goes to
$AMBERHOME/AmberTools/test and run the commands:
export DO_PARALLEL='mpirun -np 2'
cd $AMBERHOME/AmberTools/test
make test.mmpbsa_py
Then look at the PBS output from that command to make sure everything
passed. (parallel tests only run on 2 cores).
On Wed, Mar 6, 2013 at 6:16 PM, Jason Swails <jason.swails.gmail.com> wrote:
>
>
> On Wed, Mar 6, 2013 at 5:26 PM, Vivek Shankar Bharadwaj <
> vbharadw.mymail.mines.edu> wrote:
>
>> Hi Jason,
>>
>> I checked, they only have GB in the remark section. The flags are all for
>> the PBSA calculations.
>>
>> Yes, the jobs get accepted by the queue. Are you referring to the tests
>> performed during amber12 compilation? I preformed those on the head node
>> itself.
>>
>
> The head node and working nodes may behave differently, especially in
> parallel.
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Mar 06 2013 - 15:30:04 PST
