Installing octopus 6.0 (Serial) in Centos 6.8
Contents
Octopus is a scientific simulation software for solving quantum problem. (http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page)
Recently, there is a new version 6.0 released (2016-09-05), which has a major improvement. Here we try to install it on the Centos 6.8 (with minimal installation)
First, install Centos 6.8 with minimal installation choice.
Installation of octopus 6
mainly follow their manual here : http://www.tddft.org/programs/octopus/wiki/index.php/Manual:Building_from_scratch
1. install several compilers to use.
You can check your current available compilers by
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then install gcc for C and gfortran for FORTRAN and perl etc by
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There is some note for the compilers: (http://www.tddft.org/programs/octopus/wiki/index.php/Manual:Appendix:Compilers#Linux)
- gfortran: 4.1.1 or newer, For the parallel version you need at least 4.3; use the same version for compling the blas, lapack and fftw3 (this may cause problem if uses different version with octopus). Recommended flags: FCFLAGS=“-march=athlon64 -msse2 -mfpmath=sse -malign-double -funroll-loops -O3”
- g95 : 4.0.3 (g95 0.91) May 24 2007 or newer. Because it doesn’t recognize the linemarkers by preprocessor, we need to use -P flag pass it to CPP. Flag: FC=g95 FCFLAGS=“-O3 -funroll-loops -ffast-math” FCCPP=“cpp -ansi-P”
And setup the target folders:
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2. Install BLAS
Download it from http://www.netlib.org/blas/blas.tgz and extract it:
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Change the makefile “make.inc” to add:
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then
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3. Install LAPACK
Download it from http://www.netlib.org/lapack/lapack.tgz and extract it
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Change “make.inc” to
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In the makefile example from LAPACK, they gave -O2 which is different from octopus’s manual. I go with “-O2”
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3 Installation of GSL
Download GSL (1.16) from ftp://ftp.gnu.org/gnu/gsl/
Extract and configure it as:
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Please note the version. It is not clear whether 2.x is supported. But it’s safe to use 1.x. Also, if gsl is not properly installed, there might be error in in compiling libxc3 later. So if you got error in libxc3, you could go back to check the gsl.
4 Installation of FFTW3
Download FFTW3 (3.3.4) from http://www.fftw.org/
Extract and configure it as:
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5 Installation of libxc 3.0
One of the features of octopus 6, is it will use libxc, which has more functionals choices available.
Download libxc 3.0 from http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-3.0.0.tar.gz
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6 Installation of octopus 6
After properly installed those package, we then define several environment variable before proceed to octopus.
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There are also other switches for ./configure for octopus 6 and I just list them here (from [1]):
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Reference:
- Basic Configuration of Octopus 5.0.0 with OpenMPI on CentOS 6
- Official manual for general install.
http://www.tddft.org/programs/octopus/wiki/index.php/Manual:Building_from_scratch