RELION – Performance Benchmark and Profiling

What is RELION?

RELION (REgularized LIkelihood OptimizatioN) is an open-source program for the refinement of macromolecular structures by single-particle analysis of electron cryomicroscopy (cryo-EM) data

RELION (REgularized LIkelihood OptimizatioN) implements an empirical Bayesian approach for analysis of electron cryo-microscopy (Cryo-EM)

RELION provides refinement methods of singular or multiple 3D reconstructions as well as 2D class averages

RELION is an important tool in the study of living cells

HPC-AI Advisory Council

Performance Analysis Summary

(from Article See RELION – Performance Benchmark and Profiling)

RELION performance testing

  • Pool size 4,8,16 gave best performance on 16,24,32 nodes
  • SHARP In-Network Computing reduces MPI time by 13% and increase overall application performance by 5
  • Performance advantages increases with system size, up to 32 nodes were tested

RELION Profile

  • Rank #0 does not perform computation
  • Mostly MPI_Barrier (70%)
  • Ring communication matrix

References:

Compiling Relion with Intel Compilers-15.0.6 and Intel MPI-5.0.3

Step 1: Download Relion

Relion Download site

Step 2: Source Intel Compilers and MPI

# vim .bashrc
source /usr/local/intel_2015/impi/5.0.3.049/bin64/mpivars.sh intel64
source /usr/local/intel_2015/composerxe/bin/compilervars.sh intel64
source /usr/local/intel_2015/mkl/bin/mklvars.sh intel64

export CC=icc
export CXX=icpc
export F77=ifort
export MPICC=mpicc
export MPICXX=mpiicpc
export CFLAGS="-O3 -xHost -fno-alias -align"
export FFLAGS="-O3 -xHost -fno-alias -align"
export CXXFLAGS="-O3 -xHost -fno-alias -align"

Step 3: Build the Relion for Intel Xeon Processor

# tar -xvf relion-1.4.tar
# cd relion-1.4
# ./INSTALL.sh

References:

  1. Recipe: RELION for Intel® Xeon Phi™ 7250 processor