Date: Wed, 14 Sep 2016 11:30:50 +0530
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
-- Thanks & Regards, Pooja Kesari
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