Dear Amber users,
I am trying to install Ambertools 14 and Amber14 on a OpenSuse 12.3 machine. Unfortunately, I am having problems to get the parallel/MPI version running. (the serial tests finished without any error). What I did is:
# MPI Installation
cd /usr/local
tar xvfj openmpi-1.8.1.tar.bz2
ln -s openmpi-1.8.1/ openmpi
cd /usr/local/openmpi-1.8.1
./configure --prefix=/usr/local/openmpi
make
make install
# Setting up Environment Variables
export MPI_DIR=/usr/local/openmpi
export PATH=/usr/local/openmpi/bin:$PATH
export LD_LIBRARY_PATH=/usr/local/openmpi/lib:$LD_LIBRARY_PATH
export AMBERHOME=/apps/prod/amber14
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$AMBERHOME/lib
export PATH=$PATH:$AMBERHOME/bin
# Amber Installation
cd /apps/prod/
tar jxvf AmberTools14.tar.bz2
tar xvfj Amber14.tar.bz2
cd $AMBERHOME; make clean
./configure -mpi gnu
make -j 4 install
export DO_PARALLEL='mpirun -np 2'
make test.parallel?
# Example Test
/apps/prod/amber14/bin/sander.MPI
> ./sander.MPI: symbol lookup error: /usr/local/openmpi/lib64/libmpi_mpifh.so.2: undefined symbol: mpi_fortran_weights_empty
Apparently, something is erroneous with the MPI installation. Does someone has an idea what I could try to fix it?
Cheers,
Simone
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Received on Wed Jun 18 2014 - 11:00:03 PDT
