Overview
CONQUEST is a DFT code designed for large-scale calculations, with excellent parallelisation. It gives a consistent, exact diagonalisation approach for systems from 1 to 10,000+ atoms, and brings the possibility of linear scaling calculations on over 1,000,000 atoms.
Building and Running example
Check out the source code from https://github.com/OrderN/CONQUEST-release.git.
Download libxc 6.2.2 from https://www.tddft.org/programs/libxc/download/.
Build libxc:
# Load intel compilers and mpi modules cd libxc-6.2.2 ./configure --prefix=<path> CC=mpicc FC=mpif90 make make install
Build Conquest:
# Load intel compilers and mpi modules cd CONQUEST-release/src # Edit system.make for XC lib and include paths, and FFT & blas libraries. make
Running Conquest:
Tasks
what to do
Submissions
(what is needed to submit)
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