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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:
| Code Block |
|---|
[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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