AMBER Archive (2009)

Subject: [AMBER] error in executing sander.MPI in amber9

From: Vijay Manickam Achari (vjrajamany_at_yahoo.com)
Date: Thu Feb 05 2009 - 02:37:09 CST

Dear Amber experts,

I am test sander.MPI using amber9 in SGI cluster.
I tried the command below and I got the error output further blow.
Further I have posted the PATH setting for the library in .bashrc file as shown at the bottom.

I have no idea how to fix this matter.
Could anyone share your idea?

sander.MPI -O -i MD-betaMalto-lyoHIGH.in -p maltose_lyoHIGH.top -c betaMalto-lyoHIGH-MD18-run0700.rst_100000 -o betaMalto-lyoHIGH-MD18-run0700.out -x betaMalto-lyoHIGH-MD18-run0700.traj -r betaMalto-lyoHIGH-MD18-run0800.rst

sander.MPI: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory

Path setting in .bashrc file

export MKL_LIBRARY=/opt/intel/mkl/10.0.010/lib/em64t
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/fce/10.1.008/lib:/opt/intel/cce/10.1.008/lib

Thank you.

Vijay Manickam Achari
(Phd Student c/o Prof Rauzah Hashim)
Chemistry Department,
University of Malaya,
Malaysia
 vjramana_at_gmail.com

      

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