Here are the steps to install Amber20 at TARA HPC.
Obtain Amber20 at http://ambermd.org and download source codes
Upload and extract amber source codes at your project home director
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
cd amber20_src export AMBERHOME=$PWD
Load modules and prepare for AMBER20 installation
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
cd $AMBERHOME ./configure -noX11 gnu
Install and test
source ./amber.sh make install make test
After the installation is successful, you can compile parallel (MPI) versions of Amber20 by load OpenMPI module
module load OpenMPI/3.1.4-GCC-8.3.0
Then, recompilation with MPI
./configure -mpi -noX11 gnu make install
To compile Amber20 for GPU
Go to the AMBERHOME home directory environment variable
cd /tarafs/data/project/projxxxx #change projxxxx to your project ID cd amber20_src export AMBERHOME=$PWD
Load modules and prepare for AMBER20 installation
module purge module load bzip2/1.0.8-GCCcore-8.3.0 module load XZ/5.2.4-GCCcore-8.3.0 module load gcccuda/2019b module load CUDA/10.1.243
Go to the amber directory and execute the compilation script for the installation with cuda
cd $AMBERHOME ./configure -noX11 -cuda gnu make install
Testing
make test.cuda_serial
After the installation is successful, you can compile parallel (MPI) versions with cuda
module load OpenMPI/3.1.4-gcccuda-2019b module load NCCL/2.4.8-gcccuda-2019b export NCCL_HOME=/tarafs/utils/modules/software/NCCL/2.4.8-gcccuda-2019b/
Then, recompilation with MPI for GPU
./configure -noX11 -cuda -mpi -nccl gnu make install