Installation procedure of openmx3.6 in CentOS 6.0 or 5.x: step by step |
- Date: 2011/12/08 03:14
- Name: Reda Boufatah
<m_boufatah@mail.univ-tlemcen.dz>
- References: www.univ-tlemcen.dz
- Dear openmx new users,
Here is my little experience with the installation of openmx.I use CentOS 6.0 on an Intel quad-core:
1-Install the math libraries: lapack, blas, libgfortran and fftw3 (must be root):
# yum -y install blas lapack lapack-devel blas-devel fftw fftw-devel libgfortran
2 - Install openmpi to use openmp (must be root):
# yum -y install openmpi openmpi-devel
3 - unzip and untar openmx3.6.tar.gz: $ tar -zxvf openmx3.6.tar.gz
4 - A directory openmx3.6 will create: $ cd openmx3.6/source
5 - edit the makefile and change the options in CC and LIB: $ vi makefile
mpicc = /usr/lib/openmpi/bin/mpicc
CC = $(mpicc) -O3 -I/usr/include -fopenmp -I/usr/include/openmpi-i386
LIB = -L/usr/lib -lfftw3 -llapack -lblas -lgfortran -L/usr/lib/openmpi/lib -lmpi
5 - save the file and compile: $make
6- To run openmx with 3 cores:
$ /usr/lib/openmpi/bin/mpirun -np 1 openmx file.dat -nt 3
where file.dat is the input file of openmx.
I hope it can help someone.
cordially,
R. BOUFATAH
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Re: Installation procedure of openmx3.6 in CentOS 6.0 or 5.x: step by step