sudo dnf install gcc-gfortran openmpi-devel openblas-devel lapack-devel git
If not done already, install XCode commandline tool. You need it for compiling codes. You can do so by typing xcode-select --install in your terminal.
The Fortran compilers and libraries are available on homebrew (https://brew.sh/). To set up homebrew, open up terminal and paste the following command,
/bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"
Once you set up the homebrew, install the necessary packages with
brew install gcc openblas lapack
Install Windows Subsystem for Linux (WSL) from Microsoft store if it is not already there. Here, we use Fedora WSL. After downloading Windows Subsystem for Linux and Fedora WSL from Miscrosoft store, you will find Fedora icon in the start menu. WSL essentailly provides a Linux environment in Windows. Now follow the Linux instruction.
Further reading: https://learn.microsoft.com/en-us/windows/wsl/install
Download the code from github (https://github.com/FLOSIC/PublicRelease_2020) either using your web browser or using your terminal.
git clone https://github.com/FLOSIC/PublicRelease_2020.git
Go to the source code directory
cd PublicRelease_2020/flosic
Edit Makefile
vim Makefile.fedora
The makefile is already set up for Fedora linux. You can adjust the serial/parallel compilation with
Line 10 MPI=Y
Change line 10 to MPI=N. Only the serial compilation is supported on Mac OSX.
Under # COMPILING OPTIONS, comment Line 21-23 for Linux.
#CC = gcc
#FC = mpif90
#FFF = mpif90
Uncomment Line 27-29 for OSX.
CC = gcc
FC = gfortran
FFF = gfortran
Comment linking option in Line 261 for Linux.
# $(FFF) $(LFLAGS) $(OBJ) -o $(BIN) -llapack -lblas $(LIBS)
Uncomment linking option in Line 265 for OSX.
$(FFF) $(LFLAGS) $(OBJ) -o $(BIN) -llapack -lblas
You may receive -lSystem not found error when linking the code on MacOS. If that happens, you need to add one more thing to the linking option. Change the line 265 to
$(FFF) $(LFLAGS) $(OBJ) -o $(BIN) -llapack -lblas -L/Library/Developer/CommandLineTools/SDKs/MacOSX12.1.sdk/usr/lib/
Adjust MacOSX12.1.sdk accordingly.
The process for Windows using WSL is similar to the process for linux.
Compile the code with make -f Makefile.fedora. If the compilation is successful, you will find a nrlmol_exe binary file.
Obtain the NRLMOL_CORI code from dropbox or zipped file. TBA
Open the Makefile. You may find Makefile.mpi for parallel and Makefile.ser for serial code.
vim Makefile.ser
Edit the lines under # Compiler for compiler name on your computer/environment
CC = gcc
FC = gfortran
FCC = gfortran
Edit the lines under # Flags for compiler flag options
CFLAGS =
FFLAGS = -O3
LFLAGS =
Compiling the code with make -f Makefile.ser (or make -f Makefile.mpi).
UTEP Jakar has a weird set up where modules are not functioning as they should be. Here's the compilation notes.
First load necessary modules.
module load gnu8 openmpi3 scalapack
Jakar does not have a working lapack (at the moment of writing this). But you can compile it in your home directory. You only need to do this once. Run a sequence of command in your home directory as follows,
wget https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v3.10.0.tar.gz
tar zxvf v3.10.0.tar.gz
cd lapack-3.10.0/
cp make.inc.example make.inc
make
*this make command may complain about lapack_testing.py but you can ignore it since you have liblapack.a at that point.
Copy the liblapack.a in your /home/username/lib and use that path as the path_to_liblapack.a
Open FLOSIC code Makefile (Makefile.fedora) and edit your linking options. Replace -llapack -lblas with -L/path_to_liblapack.a/ -L/opt/ohpc/pub/libs/gnu8/openblas/0.3.7/lib/ -llapack -lopenblas
Your linking option line would looks something like below,
$(FFF) $(LFLAGS) $(OBJ) -o $(BIN) -L/home/usrname/lib/ -L/opt/ohpc/pub/libs/gnu8/openblas/0.3.7/lib/ -llapack -lopenblas $(LIBS)
In addition, if you are using scalapack you will need to specify the location of the scalapack.
-L/opt/ohpc/pub/libs/gnu8/openmpi3/scalapack/2.0.2/lib -lscalapack
If everything is set up correctly in the FLOSIC code Makefile, you can hit: make (or make -f Makefile.fedora)
The common static parameters are specified in PARAMA or PARAMA2. Every time you make a change to this file, you need to perform make clean -f Makefile and make -f Makefile.
Some of the commonly adjusted parameters in PARAMA/PARAMA2:
MXSPN Maximun spin, 1 for spin unpolarized and 2 for spin polarized calculation
MAX_FUSET Max number of function sets
MAX_IDENT Max number of inequivalent atoms
MX_CNT Max number of equivalent atoms
MAX_PTS Max grid points
MAX_OCC Max number of occupied states
MAXUNSYM Max number of contracted orbitals per atom
NDH Max size of Hamiltonian matrix
MX_GRP Max number of group operations
MAX_REP Max number of group representations
Finally, if you cannot compile your FLOSIC code, don't panic! Ask for a help to someone who knows.