Amber

Install Amber14 MPI version

Download Amber14 on http://ambermd.org/Amber14-get.htmlTools and AmberTools14 on http://ambermd.org/AmberTools14-get.html, and then upload them to the login load of PI.

Then load basic modules and extract the tar.

$ module purge
$ module load gcc/5.4 openmpi/3.1
$ tar -xvjf AmberTools14.tar.bz2                 
$ tar -xvjf Amber14.tar.bz2

Configure Amber14.

$ cd amber14
$ export AMBERHOME=$HOME/amber14  
$ ./configure -mpi -noX11 gnu

Install Amber14.

$ make install

To use Amber 14, source amber.sh.

$ source amber.sh

Install Amber14 GPU version

Download Amber14 on http://ambermd.org/Amber14-get.htmlTools and AmberTools14 on http://ambermd.org/AmberTools14-get.html, and then upload them to the login load of PI.

Then load basic modules and extract the tar.

$ module purge
$ module load gcc/4.8 openmpi/3.1 cuda/6.5
$ tar -xvjf AmberTools14.tar.bz2                 
$ tar -xvjf Amber14.tar.bz2

Configure Amber14.

$ cd amber14
$ export AMBERHOME=$HOME/amber14  
$ ./configure -cuda -mpi -noX11 gnu

Install Amber14.

$ make install

To use Amber 14, source amber.sh.

$ source amber.sh

Reference