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Getting Started with OpenMX for ISC25 SCC (In-Person)

Getting Started with OpenMX for ISC25 SCC (In-Person)

Overview

For Overview on OpenMX see Getting Started with OpenMX for ISC25 SCC

Building on ARM CPUs

Here is how to build OpenMX on Nvidia Grace CPUs using nvhpc.

Download and install nvhpc for ARM from https://developer.nvidia.com/hpc-sdk-downloads.

  1. Load the relevant modules

module use <path to nvhpc-25.3>/modulefiles module load nvhpc-hpcx/25.3

  1. Edit the makefile

diff makefile.orig makefile 9,12c9,12 < MKLROOT = /opt/intel/mkl < CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw/ < FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp < LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lifcore -liomp5 -lpthread -lm -ldl --- > CC = mpicc -O1 -Dnosse > FC = mpif90 -O1 -Dnosse > LIB=-lopenblas -lscalapack -lnvf -lmpi -lmpi_mpifh -lmpi_usempif08 -lfftw3 -lfftw3f

Try Higher Optimization Levels.

  1. Build

make install

Tasks and Submissions

Run the application on your team cluster and submit the stdout and *.out files.