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Overview
OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT) , norm-conserving pseudopotentials and pseudo-atomic localized basis functions.
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After extracting the files from the source3.962.tar.gz tarball, first create a directory called work and then go into the source3.962 directory. Edit the makefile for the compilers and MPI on the system you will be using. For example, on the HPC-AI Advisory Council’s Rome cluster, using Intel 2023.2 compilers, Intel MKL, and HPC-X 2.19, the following shows the differences between the modified makefile and the original one:
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[gerardo@login02 source3.962]$ diff makefile makefile_orig 9,13c9,12 < ## MKLROOT = /opt/intel/mkl < CC = mpicc -O3 -march=core-avx2 -ip -no-prec-div -qopenmp -diag-disable=10441 -I${MKLROOT}/include/fftw < FC = mpif90 -O3 -march=core-avx2 -ip -no-prec-div -qopenmp < ## LIB= -L${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 < LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 --- > MKLROOT = /opt/intel/mkl > CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw/ > FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp > LIB= -L${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 250,251c249 < $(FC) $(OBJS) $(LIB) -lm -nofor-main -o openmx < ## $(CC) $(OBJS) $(LIB) -lm -o openmx --- > $(CC) $(OBJS) $(LIB) -lm -o openmx |
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Visualize the results, create a short video that demonstrate the given input via ParaView or any other suitable toolOpenMXViewer (https://www.openmx-square.org/viewer/ just drag and drop). Include it in the team’s interview ppt slides. If you use have an X (Twitter) account, please tag the video/photo with your team name and the hashtags “#ISC25 #ISC25_SCC” prior to the team interview.
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