Porting Octopus and Platform Specific Instructions

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This page contains information about Octopus portability, with specific information to compile and run octopus for many architectures. If you managed to compile octopus for a different system, please contribute. Warning: this information is quite out of date and may no longer be valid.

General information and tips about compilers

SSE2 support

Operating systems


The main development operating system for Octopus.


Octopus compiles correctly either with sun compilers or gcc/gfortran. By default Solaris doesn’t have GNU coreutils, so some test won’t run.

Tru 64

It works.

Mac OS X

It works. Don’t try to compile static binaries, they are not supported by the OS.


Toy operating systems are not supported for the moment, sorry.


Intel Compiler for x86/x86_64

Intel Compiler for Itanium


This is an open source compiler based on the liberated code of SGI MIPSpro compiler. It is available for x86, x86_64 and Itanium architectures.

Pathscale Fortran Compiler

FCFLAGS="-Wall -O3 -march=auto -mcpu=auto -OPT:Ofast -fno-math-errno"

NAG compiler


FCFLAGS="-colour -kind=byte -mismatch_all -abi=64 -ieee=full -O4 -Ounroll=4"

GNU C Compiler (gcc)

GNU Fortran (gfortran)

[https://www.g95.org/ g95]

FCFLAGS="-O3 -funroll-loops -ffast-math"
FCCPP="cpp -ansi-P"

There may be problems with versions 0.92 or 0.93, depending on the underlying version of gcc. See [[G95]] for info on building version 0.94 with gcc 4.2.4.

Portland 6


FCFLAGS="-fast -mcmodel=medium -O4"

Known problems:

The following problem with the PGI compiler version 6.0 and MPICH version 1.2.6 on x86_64 has been reported:

The MPI detection during the configure step does not work properly. This may lead to compilation failures on e. g. the file par_vec.F90 . This problem is considered a bug in either the PGI compiler or the MPICH implementation. Please apply the following change by hand after running configure :

In the file config.h , replace the line

/* -undef MPI_H */


-define MPI_H 1

and remove the line

-define MPI_MOD 1

Portland 7, 8, 9

Flags (tested on Cray XT4):

FCFLAGS="-O2 -Munroll=c:1 -Mnoframe -Mlre -Mscalarsse -Mcache_align -Mflushz"

The configure script may fail in the part checking for Fortran libraries of mpif90 for autoconf version 2.59 or earlier. The solution is to update autoconf to 2.60 or later, or manually set FCLIBS in the configure command line to remove a spurious apostrophe.

Portland 10

For Octopus 3.2.0, the file src/basic/lookup.F90 is incorrectly optimized yielding many segmentation faults in the testsuite. With PGI 10.5 the optimization flag should be -O2 or less; with PGI 10.8 the optimization flag should be -O1 or less. Note that -fast and -fastsse are between -O2 and -O3. For later versions of Octopus, a PGI pragma compels this file to be -O0 regardless of what is specified in FCFLAGS, so you may safely set FCFLAGS to -fast.

Portland 11

11.4 does not work and will crash with glibc memory corruption errors. 11.7 is fine.

Portland 12

12.5 and 12.6 cannot compile due to an internal compiler errors of this form:

 PGF90-S-0000-Internal compiler error. sym_of_ast: unexpected ast    6034 (simul_box.F90: 1103)

12.4 and 12.9 are ok.


Flags x86:


Flags amd64/em64t:

FCFLAGS="-O3 -mcmodel=medium -m64 -cpu:host -YEXT_NAMES=LCS -YEXT_SFX=_"

Compaq compiler

FCFLAGS="-align dcommons -fast -tune host -arch host -noautomatic"



-O3 -INLINE -n32 -LANG:recursive=on

Sun Studio

You can download this compiler for free, it supports Linux and Solaris over x86, amd64 and sparc. A very fast compiler but quite buggy.

MPI Implementations




Intel MPI

Sun HPC ClusterTools



Octopus uses the Fortran 90 interface of netCDF, this means that it’s likely that you will have to compile it using the same compiler you will use to compile Octopus. You can get the sources and follow installation instructions from the [https://www.unidata.ucar.edu/software/netcdf/ NetCDF site].


These are standard libraries that provide a series of common vector and matrix operations. Octopus uses as much as possible this libraries. There are several version available depending on your hardware. Around 40% of Octopus execution time is spend in BLAS level 1 routines, so getting a fast implementation for your hardware might be important. On the other hand, Lapack performance is not very important.


This is the AMD Mathematical Library optimized to run in Athlon and Opteron processors. You can get a free copy from https://developer.amd.com/acml.jsp .


Compaq CXML


Probably the fastest implementation of blas, source code is available and it can be compiled in many architectures.

Intel MKL

See https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor for MKL’s advice on the proper way to link. Here is an example, in which --with-lapack is left blank because it is included in --with-blas.

 --with-blas="-L$MKL_DIR -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread"
 --with-blacs="$MKL_DIR/libmkl_blacs_intelmpi_lp64.a" --with-scalapack="$MKL_DIR/libmkl_scalapack_lp64.a"


The reference implementation of BLAS and Lapack. It is available in most linux distributions. You can get the source code from https://www.netlib.org/blas https://www.netlib.org/lapack .