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Download libxc 6.2.2 from https://www.tddft.org/programs/libxc/download/.

Prerequisites

  • FFTW/MKL package

  • SCALAPAC

Build libxc:

Code Block
# Load intel compilers and mpi modules
cd libxc-6.2.2
./configure --prefix=<path> CC=mpicc FC=mpif90
make
make install

...

Code Block
# 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:

Code Block
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.