Installation

Preferred Method

1. Under the architecture/ directory, create or modify an architecture file by following an existing example.

• Architecture File Structure
  • 1. Acceleration Control
  • 2. Library Paths
  • 3. Library Linking (LIBS)
  • 4. Compiler Toolchain
  • 5. Compilation and Preprocessor Flags
  • 6. OpenMP Support
  • 7. Linker Settings
  • 8. External Package Configuration
  • 9. GPU-Specific Configuration

2. In the top-level directory (MuST/), run:

make <architecture-file-name>
make install

Example:

make linux-intel-nogpu
make install

Note

• make clean: Removes object, library, and executable files under lsms and MST.

• make distclean: Removes object, library, executable, and architecture.h files under lsms and MST, and also deletes executables under bin/.

—

Alternative Method

The MST (under MST/) and LSMS/WL-LSMS (under lsms/) components can be built separately.

Executables will be located under MST/bin and lsms/bin, respectively. This method requires creating a symbolic link to architecture.h.

Build MST:

1. Change directory:

   cd MST
   

2. Set SystemName in the Makefile (line 6), or create a symbolic link:

   ln -s arch/<architecture_file> architecture.h
   

3. Compile:

   make
   

Build LSMS / WL-LSMS:

1. Change directory:

   cd lsms
   

2. Create symbolic link:

   ln -s arch/<architecture_file> architecture.h
   

3. Compile:

   make
   

—

Notes for Fedora Systems

MST may require the External Data Representation (XDR) library to store potential and charge density data.

On newer Fedora systems, this library may not be located in standard paths. Ensure the following directories exist:

• /usr/include/tirpc

• /usr/include/tirpc/rpc

If they are missing, ask your system administrator to install the required packages, or run the following command (with administrative privileges):

sudo dnf install libtirpc libtirpc-devel