Compiling and Installing Amber 20

#------------------------------------
#Compile for Serial CPU
#------------------------------------
#Install Dependencies
yum -y install tcsh make \
			   gcc gcc-gfortran gcc-c++ \
			   which flex bison patch bc \
			   libXt-devel libXext-devel \
			   perl perl-ExtUtils-MakeMaker util-linux wget \
			   bzip2 bzip2-devel zlib-devel tar

#Get cmake
cd /usr/local
wget https://github.com/Kitware/CMake/releases/download/v3.18.2/cmake-3.18.2-Linux-x86_64.tar.gz
wget https://github.com/Kitware/CMake/releases/download/v3.18.2/cmake-3.18.2-Linux-x86_64.sh

#Extract and install cmake
cd /usr/local
/usr/local/cmake-3.18.2-Linux-x86_64.sh

#Add cmake to path
export PATH=$PATH:/usr/local/cmake-3.18.2-Linux-x86_64/bin

#Extract amber
tar xvfj /usr/local/Amber20.tar.bz2 
tar xvfj /usr/local/AmberTools20.tar.bz2

#Run amber configure script
cd /usr/local/amber20_src
./configure gnu
source /usr/local/amber20_src/amber.sh

#cmake
mkdir /usr/local/Amber20
cd /usr/local/amber20_src/build/
./run_cmake
cmake /usr/local/amber20_src/ -DCMAKE_INSTALL_PREFIX=/usr/local/Amber20 -DCOMPILER=GNU
make install

#Test
source /usr/local/Amber20/amber.sh
cd /usr/local/Amber20
make test.serial

#------------------------------------
#Compile for Serial GPU
#------------------------------------
export CUDA_HOME=/usr/local/cuda

cd /usr/local/amber20_src
./configure -cuda -noX11 gnu

test -f /usr/local/amber20_src/amber.sh && source /usr/local/amber20_src/amber.sh
export LD_LIBRARY_PATH="/usr/local/cuda/lib:${LD_LIBRARY_PATH}" 

#cmake
mkdir /usr/local/Amber20GPU
cd /usr/local/amber20_src/build/
./run_cmake
cmake /usr/local/amber20_src/ -DCMAKE_INSTALL_PREFIX=/usr/local/Amber20GPU -DCOMPILER=GNU -DCUDA=TRUE

test -f /usr/local/Amber20/amber.sh && source /usr/local/Amber20/amber.sh

make install

cd /usr/local/Amber20GPU
make test.cuda

#------------------------------------
#Compile for Parallel CPU
#------------------------------------

export PATH=/usr/lib64/openmpi/bin:$PATH

#Run amber configure script
cd /usr/local/amber20_src
./configure -noX11 -openmp gnu
source /usr/local/amber20_src/amber.sh

#cmake
mkdir /usr/local/Amber20MPI
cd /usr/local/amber20_src/build/
./run_cmake
cmake /usr/local/amber20_src/ -DCMAKE_INSTALL_PREFIX=/usr/local/Amber20MPI -DCOMPILER=GNU -DMPI=TRUE
test -f /usr/local/Amber20MPI/amber.sh && source /usr/local/Amber20MPI/amber.sh
make install

#Test
cd /usr/local/Amber20MPI
export PATH=/usr/lib64/openmpi/bin:$PATH
export AMBERHOME=/usr/local/Amber20MPI
export DO_PARALLEL='mpirun -np 2'
test -f /usr/local/Amber20MPI/amber.sh  && source /usr/local/Amber20MPI/amber.sh
export DO_PARALLEL='mpirun -np 2'
make test.parallel

#------------------------------------
#Compile for Parallel GPU
#------------------------------------

export PATH=$PATH:/usr/local/cmake-3.18.2-Linux-x86_64/bin
export PATH=/usr/lib64/openmpi/bin:$PATH
export CUDA_HOME=/usr/local/cuda
export LD_LIBRARY_PATH=/usr/local/cuda/lib64
export LD_LIBRARY_PATH="/usr/local/cuda/lib:${LD_LIBRARY_PATH}" 
ldconfig

#Run amber configure script
cd /usr/local/amber20_src
./configure -noX11 -openmp -cuda gnu
source /usr/local/amber20_src/amber.sh

#cmake
mkdir /usr/local/Amber20GPU_MPI
cd /usr/local/amber20_src/build/
./run_cmake
cmake /usr/local/amber20_src/ -DCMAKE_INSTALL_PREFIX=/usr/local/Amber20GPU_MPI -DCOMPILER=GNU -DMPI=TRUE -DCUDA=TRUE
test -f /usr/local/Amber20GPU_MPI/amber.sh && source /usr/local/Amber20GPU_MPI/amber.sh
make install

cd /usr/local/Amber20GPU_MPI
export PATH=/usr/lib64/openmpi/bin:$PATH
export AMBERHOME=/usr/local/Amber20GPU_MPI
export PATH=$PATH:/usr/local/cmake-3.18.2-Linux-x86_64/bin
export PATH=/usr/lib64/openmpi/bin:$PATH
export CUDA_HOME=/usr/local/cuda
export LD_LIBRARY_PATH=/usr/local/cuda/lib64
export LD_LIBRARY_PATH="/usr/local/cuda/lib:${LD_LIBRARY_PATH}" 
export DO_PARALLEL='mpirun -np 2'
test -f /usr/local/Amber20GPU_MPI/amber.sh  && source /usr/local/Amber20GPU_MPI/amber.sh
export DO_PARALLEL='mpirun -np 2'
make test.cuda.parallel