I have no MPI experience, but can you run other MPI jobs on that machine
or those machines? Does
$ locate libmpi_f90.so.0
show the presence of the file? Does /usr/lib64/openmpi/lib have that
file or anything else indicating a successful install in it?
Also on the PATH, should it be $AMBERHOME/bin ?
Bill
On 9/13/16 11:00 PM, Pooja Kesari wrote:
> Dear All,
> I have a query regarding amber installation
> My amber folder is located in
> /usr/bin/amber11/
>
> in my tcshrc file i have defined the path
>
> setenv AMBERHOME "/usr/local/amber11"
> set PATH=($path $AMBERHOME)
> setenv LD_LIBRARY_PATH "/usr/lib64/openmpi/lib"
> set path = ($path $LD_LIBRARY_PATH)
>
> 1. now if i run a job it says
> *mpirun -np 60 sander.MPI -O -i prod.in <http://prod.in> -o
> prod_complex-solv.out -p complex-solv.prmtop -c protein_solv-equil.rst -r
> protein_solv-prod.rst -x prod.mdcrd -ref protein_solv-equil.rst *
> --------------------------------------------------------------------------
> mpirun was unable to launch the specified application as it could not find
> an executable:
> Executable: sander.MPI
> while attempting to start process rank 0.
>
> 2. If i defined the path of sander mpi it says
> *mpirun -np 60 /usr/local/amber11/bin/sander.MPI -O -i prod.in
> <http://prod.in> -o prod_complex-solv.out -p complex-solv.prmtop -c
> protein_solv-equil.rst -r protein_solv-prod.rst -x prod.mdcrd -ref
> protein_solv-equil.rst *
> /usr/local/amber11/bin/sander.MPI: error while loading shared libraries:
> libmpi_f90.so.0: cannot open shared object file: No such file or directory
> /usr/local/amber11/bin/sander.MPI: error while loading shared libraries:
> libmpi_f90.so.0: cannot open shared object file: No such file or directory
> /usr/local/amber11/bin/sander.MPI: error while loading shared libraries:
> libmpi_f90.so.0: cannot open shared object file: No such file or directory
> /usr/local/amber11/bin/sander.MPI: error while loading shared libraries:
> libmpi_f90.so.0: cannot open shared object file: No such file or directory
> /usr/local/amber11/bin/sander.MPI: error while loading shared libraries:
> libmpi_f90.so.0: cannot open shared object file: No such file or directory
>
> Please help
>
>
>
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Received on Wed Sep 14 2016 - 00:00:03 PDT
