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/.

Prerequisites

• FFTW/MKL package

• SCALAPAC

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:

mpirun 

Application metric is wall-time “Total run time”.

Tasks & Submissions

1. Find the best balance between OpenMP threads and MPI processes, show your work in the team’s interview presentation.
   

2. Run CONQUEST with the given input on 4 nodes and submit the results to the team’s folder.
   

3. 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 presentation.
   

4. Try run the application on 1,2,4 nodes and present strong scaling graph in the teams interview presentation.