On Wed, Sep 19, 2012 at 1:26 AM, Fabrício Bracht <bracht.iq.ufrj.br> wrote:
> Hello.
> Before modifying my files, I decided to see if I could run the test
> simulations located at
> $AMBERHOME/test/cuda/nmropt/pme/jar_distance_COM/ . I ran the command
> " ./Run.jar_pbc " and the simulation failed. The error message in the
> mdout file was:
>
> CUDA (GPU): Implementation does not currently support the use of
> Jarzynski simulations.
> Require jar == 0 (default).
>
> Input errors occurred. Terminating execution.
>
> The example from $AMBERHOME/test/cuda/nmropt/pme/distance_COM/ also
> fails. The error message is:
>
> CUDA (GPU): Implementation does not currently support the use of COM
> simulations.
> Require iat(2) >= 0
>
> I have already updated amber12 and ./patch_amber.py says that there
> are no updates to apply. Am I doing something wrong?
>
In addition to adding support for Kepler, bugfix.9 also accelerated the
NMROPT calculations. However, it did not accelerate all of them due to
time constraints, so some functionality (like COM distances and steered MD)
was actually removed by bugfix.9.
You can always reverse bugfix.9 using patch_amber.py if you *need*
CUDA-accelerated COM and/or steered MD simulations, but I would suggest
against it. (Keep in mind that you would lose Kepler support doing this).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Sep 19 2012 - 07:00:04 PDT
