Here are the steps to install Amber20
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on TARA HPC.
Obtain Amber20 at http://ambermd.org and download source codes
Upload and extract amber source codes at your project home director
Code Block cd /tarafs/data/project/projxxxx #change projxxxx to your project ID tar xvfj AmberTools20.tar.bz2 tar xvfj Amber20.tar.bz2
Set the AMBERHOME home directory environment variable
Code Block cd amber20_src export AMBERHOME=$PWD
Load modules and prepare for AMBER20 installation
Code Block module purge module load bzip2/1.0.8-GCCcore-8.3.0 module load GCC/8.3.0 module load XZ/5.2.4-GCCcore-8.3.0
Go to the amber directory and execute the compilation script
Code Block cd $AMBERHOME ./configure -noX11 gnu
Install and test
Code Block source ./amber.sh make install make test
After the installation is successful, you can compile parallel (MPI) versions of Amber20 by load OpenMPI module
Code Block module load OpenMPI/3.1.4-GCC-8.3.0
Then, recompilation with MPI
Code Block ./configure -mpi -noX11 gnu make install
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