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

Download v1.2 from https://github.com/OrderN/CONQUEST-release.git.

wget https://github.com/OrderN/CONQUEST-release/releases/download/v1.2/CONQUEST-release-1.2.tar.gz

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 & Submissions

1. Run CONQUEST with the given input on 4 nodes and submit the results.
   

2. Run IPM profile or any other MPI profile on 4 nodes, and find the 3 most used MPI calls, show your work in the team interview.