/isc17-minidft

ISC17 SCC application (coding challenge) - miniDFT

Primary LanguageFortranGNU General Public License v2.0GPL-2.0

ISC17 coding challenge - miniDFT

This is a version optimized by SCC team from Nanyang Technological University for the ISC17 Student Cluster Competition.

Contributors

Acknowledgement

Thanks Shao Yiyang and Lu Shengliang for helping me solve bugs when optimizing and porting the code.

Compilation

Make sure you have the following dependencies

  • MAGMA (without OpenMP)
  • Intel compilers and MPI
  • CUDA (with Fortran thunking cuBLAS interface)
  • Nvidia MPS server

Go into folder src

$ module load CUDA OpenMPI
$ source /opt/intel/compilers_and_libraries/linux/bin/compilervars.sh intel64
$ cp ../fortran_thunking.o .
$ make comp=intel # make sure you have fortran_thunking.o

Optimization macros

  • __CUDA enables CUDA based optimization
  • __MAGMA enables MAGMA to solve diagonalization
  • __CUBLAS enables cuBLAS to solve ZGEMM
  • __NONBLOCKING_FFT enables non-blocking fft_scatter
  • __ZHEGVD enables MAGMA call to magmaf_zhegvd

Known issues

  • OpenMP seems to be problematic, please disable OpenMP.

Usage

Go into folder benchmark

$ sudo nvidia-smi -c 3
$ sudo nvidia-cuda-mps-control -d
$ mpirun -np 88 -ppn 44 -hosts compute0,compute1 bash run.sh