Installation
You will need to download and compile the code before you can use it; we do not supply binaries.
Downloading
CONQUEST is accessed from the GitHub repository; it can be cloned:
git clone https://github.com/OrderN/CONQUEST-release destination-directory
where destination-directory
should be set by the user.
Alternatively, it can be downloaded from GitHub as a zip file and
unpacked:
https://github.com/OrderN/CONQUEST-release/archive/master.zip
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Compiling
Once you have the distribution, you will need to compile the main
Conquest code (found in the src/
directory), along with the ion file
generation code (found in the tools/
directory). Conquest requires
a working MPI installation including a Fortran90 compiler (often
mpif90
but this can vary), along with a few standard libraries:
BLAS and LAPACK (normally provided by the system vendor)
FFTW 3.x (more detail can be found at http://www.fftw.org/)
ScaLAPACK (often provided as part of an HPC system; the source code can be obtained from the netlib repository if you need to compile it)
Additionally, Conquest can use LibXC if it is available (v4.x or later).
The library locations are set in the system.make
file in the src/system
directory, along with other parameters needed for compilation. The default file
name is system.make
but you can select another file with make SYSTEM=label
which would then use the file system.label.make
in the src/system
directory.
system.<systemname>.make
files are provided for some HPC systems used by the community, but if you want to run
locally or on a different system, you will need to create an appropriate system.make
file. Use src/system/system.example.make
as a starting point.
FC
(typicallyFC=mpif90
will be all that is required)COMPFLAGS
(set these to specify compiler options such as optimisation)BLAS
(specify the BLAS and LAPACK libraries)SCALAPACK
(specify the ScaLAPACK library)FFT_LIB
(must be left as FFTW)XC_LIBRARY
(chooseXC_LIBRARY=CQ
for the internal Conquest library, otherwiseXC_LIBRARY=LibXC_v4
for LibXC v4.x, orXC_LIBRARY=LibXC_v5
for LibXC v5.x and v6.x)Two further options need to be set for LibXC:
XC_LIB
(specify the XC libraries)XC_COMPFLAGS
(specify the location of the LibXC include and module files, e.g.-I/usr/local/include
)
Once these are set, you should make the executable using make
.
The ion file generation code is compiled using the same options required for the main code.
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Multi-threading
CONQUEST can use OpenMP for multi-threading; some multi-threading is available throughout the code, while there are specific matrix multiplication routines which can use multi-threading for the linear scaling solver. The number of threads is set via the environment variable OMP_NUM_THREADS
.
Compiler flags to enable OpenMP are dependent on the vendor, but should be specified via OMPFLAGS
in the system.make
file. If compiling with OpenMP then you should also change the variable OMP_DUMMY
in the same file to be blank to enable the number of threads to be included in the output.
On some systems, the default stack size for OpenMP is set to be rather small, and this can cause a segmentation fault when running with multiple threads. We recommend testing the effect of the environment variable OMP_STACKSIZE
(and suggest setting it to 50M or larger as a first test).
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Installing with Spack
CONQUEST and all of its dependencies can be installed with Spack. The CONQUEST package requires Spack v0.21 or later. If Spack isn’t available or up to date on your system, it is relatively straightforward to install it with user permissions following the install instructions. When setting up Spack on a new system, it is recommended to configure it to use available system compilers and system packages. Once spack is installed and set up, install CONQUEST with:
spack install conquest
and load the Conquest
executable to PATH
with
spack load conquest
The build can be customized by adding options to the
Spack spec conquest
.
The CONQUEST package includes variants for OpenMP support and different matrix multiplication kernels; more details can be found in the Spack CONQUEST package.
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