The error message is pretty clear:
--------------------------------------------------------------------------
The Open MPI wrapper compiler was unable to find the specified compiler
/opt/intel/cce/11.0.74/bin/intel64/icc in your PATH.
Note that this compiler was either specified at configure time or in
one of several possible environment variables.
--------------------------------------------------------------------------
cc failed!
The compute nodes likely do not have access to the intel compilers? Try
compiling the NAB program _before_ submitting the job, and just use the
executable.
Also, unless you plan on doing extensive minimization, MPI is not likely to
help you here.
Good luck,
Jason
On Wed, Feb 20, 2013 at 9:39 AM, Rasha Alqus
<rasha.alqus.manchester.ac.uk>wrote:
>
>
>
>
> Dear Amber USERS,
>
>
>
> Am trying to calculate the vibration frequency for single macromolecule
> using the nmode function in Nab, but i get the following error when i
> submit a job script.
>
>
>
> The input file that have the calling sequence is G17-vac-nmode.in.
>
> the job script in parallel is in file G17nabPAR.job and the error in file
> G17nabPAR.job.e35922
>
> and in series in file G17nabSER.jo and an error in file G17nabSER.jo.e35920
>
>
>
> Can some one help be and tell me what is wrong?
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Feb 20 2013 - 07:00:03 PST
