Installation

MuST uses make to compile the package and create executables. You have an option of doing a full install, or only installing certain packages like MST, LSMS etc. For simplicity, a full install is recommended.

Full Installation (Recommended)

Instead of passing all the required parameters to make, MuST uses a simple “architecture file”, which contains all the information (like compilers, library paths) that make requires. Several architecture files are available in the architecture folder. Here is an example file for osx system using gnu compilers and openmpi (osx-gnu-openmpi)

#=====================================================================
# Acceleration = 1: enable GPU acceleration
# Acceleration = 0: otherwise
#=====================================================================
Acceleration = 0

#=====================================================================
# Library paths and elements, e.g.,
#    LIBXC_PATH  = /opt/packages/LibXC/libxc-4.3.4/INTEL
#    ACCEL_PATH  = /usr/local/cuda
#    FFTW_PATH   = /usr/local/FFTW/fftw-3.3.8/INTEL
#    P3DFFT_PATH = /opt/packages/P3DFFT/p3dfft-2.7.9/INTEL
#    LUA_PATH    = /opt/packages/Lua/lua-5.3.5
#
# If LUA_PATH, LIBXC_PATH, FFTW_PATH, and/or P3DFFT_PATH are empty, the
# corresponding packages will be installed under $(EXTERN_LIB_PATH)
#=====================================================================
HDF5_PATH   = /usr/local
ACCEL       =
ACCEL_PATH  =
LIBXC_PATH  =
FFTW_PATH   = /Users/vishnuraghuraman/Documents/fftw-3.3.8
P3DFFT_PATH = /Users/vishnuraghuraman/Documents/P3DFFT

LUA_PATH    =
LIBS       += -framework Accelerate -L/usr/local/lib/gcc/9 -lgfortran

#=====================================================================
# Compiler tools
#=====================================================================
CC          = mpicc
CXX         = mpicxx
F77         = mpif77
FC          = mpif90
MPICC       = mpicc
ACCEL_CXX   =
ARCHV       = ar -r

#=====================================================================
# Preprocessor/Compiler/Linker flags, e.g.,
#    FFLAGS = -I. -O3 -CB -CU -traceback -ftrapuv -fpe0 -ftz -fp-stack-check
# Note: "FPPFLAGS = -DMPI" enables MPI parallel processing.
#=====================================================================
FPPDEFS     = -cpp
CPPDEFS     =
FPPFLAGS    = -DMPI -DMaxOutProcs=1

CFLAGS      = -O3
CXXFLAGS    = -O3 -std=c++14
FFLAGS      = -O3 -fcheck=all
F77FLAGS    = -O3
OPT_OPENMP  = -openmp

LD_FLAGS    =
LD          = $(FC) $(LD_FLAGS)

#=====================================================================
# LIBXC_CONFIG_FLAGS, P3DFFT_CONFIG_FLAGS and FFTW_CONFIG_FLAGS are
# ./configure flags for hdf5, libxc, p3dfft, and fftw package, respectively.
# Note: for hdf5, "--enable-parallel" might be needed in the future.
#=====================================================================
HDF5_CONFIG_FLAGS   = --enable-fortran --enable-static-exec CC=$(CC) CXX=$(CXX) FC=$(FC)
LIBXC_CONFIG_FLAGS  = CC=$(CC) CFLAGS="$(CFLAGS)" FC=$(FC) FFLAGS="$(FFLAGS)"
P3DFFT_CONFIG_FLAGS = --enable-openmpi FC=$(FC) CC=$(CC) LIBS="$(LIBS)" CCLD=$(FC)
FFTW_CONFIG_FLAGS   = --enable-mpi --enable-fortran CC=$(CC) CFLAGS="$(CFLAGS)" MPICC=$(MPICC) F77=$(F77) FFLAGS="$(FFLAGS)"

As you can see, the file contains information that would normally be passed to make. Here are the steps to follow

1. Identify the architecture file most suited to your system. Carefully look through this file and see if any specific changes are needed in order to make it run for your system

• NOTE: If you are running this on Summit, Cori, Bridges (Bridges-2), Crusher, Ascent, Frontera or ThetaGPU, you can directly use the corresponding architecture file provided.

2. In the top directory (MuST/), run the following command to build executables:

make architecture-file-name (e.g., make osx-gnu-openmpi)

3. To copy all executables into a single bin folder, run:

make install

Note – make clean: delete the object, library, executable files under lsms and MST from installation make distclean: delete the object, library, executable, and architecture.h files under lsms and MST from installation; also

delete the executables under bin/.

Partial Installation

The code MST (under MST/) and LSMS/WL-LSMS (under lsms/) can be built separately by running make under MST and lsms. The executables can be found under MST/bin and lsms/bin, respectively. It requires to create archietecture.h under MST and lsms using symbolic link. Steps are as follows

• To build MST

  1. cd MST

  2. set SystemName in Makefile (at line 6) to a proper name, or execute the following command::

     ln -s arch/architecture_file architecture.h

  3. make

• To build LSMS/WL-LSMS

  1. cd lsms

  2. ln -s arch/architecture_file architecture.h

  3. make

Notes to the user of Fedora systems

MST may require using External Data Representation (XDR) library to store potential and charge density data. Unfortunately, the latest Fedora Linux system does not place the library in conventional locations. Therefore, before installing MuST or MST, please make sure that /usr/include/tirpc and /usr/include/tirpc/rpc exist. If not, you need to ask your system administrator to istall libtirpc and librirpc-devel for you, or to run the following command if you have the sys-admin privilige: .. parsed-literal:

sudo dnf install libtirpc libtirpc-devel