AMBER Archive (2009)

Subject: [AMBER] Help needed in amber parallel installation

From: sushobhan_at_iiar.res.in
Date: Fri Mar 20 2009 - 01:39:36 CDT

Dear all,
I have installed amber serial version in our cluster system which is working fine. For the next step I wanted to install the parallel version of amber in the same cluster system. But after installation is completed, when i am trying to test the installed programs then it is giving me some error and the test is failing. Let me first give the steps that i had taken for the installation

$AMBERHOME/src
make clean
./configure_amber -mpich2 ifort
make parallel
cd $AMBERHOME/test
set DO_PARALLEL 'mpirun -np 8'
make test.parallel.MM < /dev/null

after the last step i am getting a failed test with the following error.

MKL func load error: /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_vml_mc2.so: undefined symbol: vmlGetErrorCallBack
  ./Run.circdna: Program error
make[1]: *** [test.sander.GB] Error 1
make[1]: Leaving directory `/opt/Bio/amber10/test'
make: *** [test.sander.GB.MPI] Error 2

can any one please help me out with this

thanking you

With regards

Mr. Sushobhan Bandyopadhyay
Junior Research Fellow
Bioinformatics & Structural Biology
Indian Institute of Advanced Research
Gandhinagar, Gujarat.
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