Re: [AMBER] Cannot find MMPBSA.MPI

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 25 Jul 2011 21:15:51 -0400

Is there an MMPBSA.MPI in $AMBERHOME/bin? If not, you have to build AmberTools 1.5 in parallel.

If you do have that file, your error message suggests that $AMBERHOME is not recognized. Is that directory mounted on the compute nodes? Is it in the PATH?

HTH,
Jason 

--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
On Jul 25, 2011, at 6:23 PM, "Rajesh Raju" <rajesh.raju.mail.chem.tamu.edu> wrote:
> Hi,
> 
> Recently we had complied ambertools 1.5. When I tried to submit mmpbsa 
> calculations using MMPBSA.MPI its giving error like no executable 
> found. The message which I got is given below..How it happened.
> 
> Activated Environment for using: Intel MKL v10.2.6.038.
> Activated environment for using: Intel Compilers, version 11.1 (073)
> Activated environment for using: OpenMPI, version 1.4.3
> Activated Environment for using: Intel MKL v10.2.6.038.
> Activated environment for using: Intel Compilers, version 11.1 (073)
> Activated environment for using: OpenMPI, version 1.4.3
> --------------------------------------------------------------------------
> mpirun was unable to launch the specified application as it could not 
> find an executable:
> 
> Executable: MMPBSA.MPI
> Node: node098
> 
> while attempting to start process rank 0.
> --------------------------------------------------------------------------
> 
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 25 2011 - 18:30:03 PDT
Custom Search