1.2.1   Installation of prebuilt binaries

Preferably install as RPM/deb. Configure the repositories https://wiki.fysik.dtu.dk/ase/download.html#installation-with-package-manager-on-linux and install the dacapo package using your distribution package manager. On Debian/Ubuntu you may need additionally to set the DACAPOPATH, DACAPOEXE_SERIAL and DACAPOEXE_PARALLEL variables.

No further steps are necessary, please stop reading now!

If installing manually on Ubuntu see old instructions https://listserv.fysik.dtu.dk/pipermail/campos/2010-June/002635.html

If you prefer to install from tarballs the next section describes how the fortran program, pseudopotentials and python interface can be installed.

1.2.2   Dacapo fortran program and pseudopotentials

This section describes how the fortran program and pseudopotential are installed.

1.2.3   From svn

This is the recommended method. The commands below will fetch the whole dacapo fortran and python source, and pseudopotentials:

cd
svn checkout https://USER@svn.fysik.dtu.dk/projects/dacapo/trunk dacapo

where "USER@" part has to be skipped for anonymous access.

Alternatively, get the tar-ball (usually slightly outdated) here: campos-dacapo.

Only for a reference the Dacapo tar file contains the 2.7.7 version.

1.2.4   From RPM

Preferably install as RPMS: see Configure fys yum repository.

Warning: the section below is outdated, please ignore it.

A pretty outdated Dacapo 2.7.7 binary RPM (tested and built using Pentium 4) can be used to install Dacapo on a Pentium 4 system.

This will install pseudopotentials in /usr/share/dacapo/psp and binary executables in /usr/bin.

1.2.5   Dacapo binaries for different platforms

Warning: this section is outdated, please ignore it.

The page dacapo binaries list dacapo binaries for different platforms.

1.2.6   Compling the fortran source code

Compile the Dacapo source code by:

cd src
gmake <arch>           # Serial version
gmake <arch> MP=mpi    # Parallel MPI version

where <arch> is one of:

It is important to use the GNU gmake command on many UNIX systems, in stead of the system's own make command which may be incompatible with our Makefile.

Please see also the Notes for installation on specific computers below.

1.2.7   Installing the pseudopotentials

Get the pseudopotentials tar-ball here: campos-dacapo-pseudopotentials

The dacapo fortran program adds the enviroment variable DACAPOPATH to the pseudopotential filename (if the file is not found in the current working directiory). Copy all pseudopotentials to a directory and set the DACAPOPATH environment variable to this directory:

cp *.pseudo /some/directory/
setenv DACAPOPATH /some/directory/

1.2.8   Pseudopotential data files

Dacapo uses the Vanderbilt ultra-soft pseudopotentials which are read in from binary data files. It is important to compile Dacapo and NetCDF with appropriate compiler flags to enable fortran unformatted IEEE big-endian data files. Please consult this note from Vanderbilt.

Big-endian I/O is enabled in various compilers with compiler flags as follows:

• gfortran compiler: -fconvert=big-endian -frecord-marker=4
• Pathscale compiler: -byteswapio
• PGI compiler: -byteswapio
• Intel compiler: -convert big_endian

These flags should already be set in the Dacapo Makefile.

1.2.9   Dacapo Python interface

Warning due to the unmaintained Numeric package, the Dacapo Python interface (as ASE 2) does not work on 64-bit systems with python version > 2.4. If this is you case please ignore this section and use the dacapo interface from the new ase package.

1. Get the latest version of the dacapo python interface by either of these two methods:

   1. svn (the commands below will fetch the whole dacapo fortran and python source, and pseudopotentials):

      cd
      svn checkout https://USER@svn.fysik.dtu.dk/projects/dacapo/trunk dacapo
      cd dacapo/Python

   where "USER@" part has to be skipped for anonymous access.

   2. alternatively, get the tar-ball (usually slightly outdated) here: Dacapo-0.9.4.

2. Install with the standard setup.py script (if you have root permission):

   python setup.py install

   If you do not have root permission use:

   python setup.py install --prefix=/some/where/in/your/path

   In this latter case you must set your PYTHONPATH environment variable, as directed by the setup.py script.

3) Alternative to step 2: Simply set the PYTHONPATH environment variable to your svn directory, i.e. ${HOME}/dacapo/Python if you followed step 1.2).

3.1.1   NetCDF (Network common Data Format)

Download the NetCDF software and read the NetCDF installation instructions. NetCDF version 3.6.1 or later is supported.

Build netcdf like this:

tar -zxf netcdf-3.6.1.tar.gz
cd netcdf-3.6.1/src
./configure --prefix=/usr/local/netcdf3-3.6.1-1.gfortran \
            FC=gfortran FCFLAGS=-O2 CC=gcc CXX=c++ CPPFLAGS='-DNDEBUG -DpgiFortran -fPIC"'
make

and then install running as root:

make install

See also niflheim note on building a netcdf RPM.

3.1.2   FFTW (Fast Fourier Transform library)

Download version 2.1.5 here Build FFTW like this:

tar -zxf fftw-2.1.5.tar.gz
cd fftw-2.1.5
./configure --prefix=/usr/local/fftw2-2.1.5-1.gfortran \
            F77=gfortran CC=gcc CFLAGS=-O3 FFLAGS=-O3 --enable-shared --enable-threads
make

and then as root:

make install

3.1.3   OpenMPI

OpenMPI is an open source implementation of the MPI message passing standard. Configure OpenMPI with:

./configure --prefix=/usr/local/openmpi-1.2.7.gfortran --with-tm=/usr/local FC=gfortran F77=gfortran CC=gcc CXX=g++ \
            FFLAGS=-O2 FCFLAGS=-O2 CFLAGS=-O2 CXXFLAGS=-O2

The flag --with-tm=/usr/local is used only with the Torque/PBS batch system (version 2.1 or later) and enables Torque's very fast Task Manager startup of MPI processes.

3.1.4   Dacapo

Get dacapo From svn, and go to src directory:

cd dacapo/src

Set the environment variables for blas/lapack, NETCDF, and FFTW, for example:

setenv BLASLAPACK "-L/opt/acml-4.0.1/gfortran64/lib -lacml -L/opt/acml-4.0.1/gfortran64/lib -lacml -lgfortran"
setenv NETCDF /usr/local/netcdf3-3.6.1-1.gfortran/lib64
setenv FFTW /usr/local/fftw2-2.1.5-1.gfortran/lib64

Warning: if you use netcdf >= 3.6.2 (which has fortran interface in libnetcdff.a) you need to modify the BLASLAPACK variable, for example:

setenv BLASLAPACK "/usr/local/netcdf3-3.6.2-1.gfortran/lib64 -lnetcdff -lnetcdf -L/opt/acml-4.0.1/gfortran64/lib -lacml -L/opt/acml-4.0.1/gfortran64/lib -lacml -lgfortran"

Select the location of the MPI library which you want to use:

setenv MPIDIR /usr/local/openmpi-1.2.7.gfortran
setenv MPI_LIBDIR ${MPIDIR}/lib64
setenv MPI_BINDIR ${MPIDIR}/bin
setenv MPI_INCLUDEDIR ${MPIDIR}/include

Check the underscore convention:

• netcdf < 3.6.2:

  nm ${NETCDF}/libnetcdf.a | grep "T nf_strerror_"

• netcdf >= 3.6.2:

  nm ${NETCDF}/libnetcdff.a | grep "T nf_strerror_"

Perform the check also on the ${FFTW}/libfftw.a file.

Now compile dacapo with correct underscoring convention (serial and parallel):

make gfortran_fnosecond_underscore
make gfortran_fnosecond_underscore MP=mpi

Ignore warnings about type mismatch when compiling ms.F, this is due to MPI expecting pointers to integer arrays for all data types.

Now copy the compiled executables to somewhere on your path, e.g.:

cp gfortran_fnosecond_underscore_serial/dacapo.run /usr/local/bin/dacapo_<version>.run
cp gfortran_fnosecond_underscore_mpi/dacapo.run /usr/local/bin/dacapo_<version>_mpi.run

3.2.1   NetCDF (Network common Data Format)

Download the NetCDF software and read the NetCDF installation instructions. NetCDF version 3.6.1 or later is supported.

Build netcdf like this:

tar -zxf netcdf-3.6.1.tar.gz
cd netcdf-3.6.1/src
./configure --prefix=/usr/local/netcdf3-3.6.1-1.pathscale \
            FC=pathf90 FCFLAGS=-byteswapio CC=pathcc CXX=pathCC CPPFLAGS='-DNDEBUG -DpgiFortran -fpic'
make

and then install in /usr running as root:

make install

See also niflheim note on building a netcdf RPM.

3.2.2   FFTW (Fast Fourier Transform library)

Download version 2.1.5 here Build FFTW like this:

tar -zxf fftw-2.1.5.tar.gz
cd fftw-2.1.5
./configure --prefix=/usr/local/fftw2-2.1.5-1.pathscale \
            F77=pathf90 CC=pathcc CFLAGS=-O3 FFLAGS="-O3 --enable-shared --enable-threads"
make

and then as root:

make install

3.2.3   OpenMPI

OpenMPI is an open source implementation of the MPI message passing standard. Configure OpenMPI with:

./configure --prefix=/usr/local/openmpi-1.2.7.pathscale --with-tm=/usr/local \
            FC=pathf90 F77=pathf90 CC=pathcc CXX=pathCC \
            FFLAGS=-O2 FCFLAGS=-O2 CFLAGS=-O2 CXXFLAGS=-O2

The flag --with-tm=/usr/local is used only with the Torque/PBS batch system (version 2.1 or later) and enables Torque's very fast Task Manager startup of MPI processes.

3.2.4   Dacapo

Get dacapo From svn, and go to src directory:

cd dacapo/src

Set the environment variables for blas/lapack, NETCDF, and FFTW, for example:

setenv BLASLAPACK "-L/opt/acml-4.0.1/pathscale64/lib -lacml -L/opt/acml-4.0.1/pathscale64/lib -lacml -lgfortran"
setenv NETCDF /usr/local/netcdf3-3.6.1-1.pathscale/lib64
setenv FFTW /usr/local/fftw2-2.1.5-1.pathscale/lib64

Select the location of the MPI library which you want to use:

setenv MPIDIR /usr/local/openmpi-1.2.7.pathscale
setenv MPI_LIBDIR ${MPIDIR}/lib64
setenv MPI_BINDIR ${MPIDIR}/bin
setenv MPI_INCLUDEDIR ${MPIDIR}/include

Alternative locations may be specified, for example:

setenv MPIDIR /usr/local/infinipath-2.0

Now compile dacapo (serial and parallel):

make pathscale
make pathscale MP=mpi

Ignore warnings about type mismatch when compiling ms.F, this is due to MPI expecting pointers to integer arrays for all data types.

Now copy the compiled executables to somewhere on your path, e.g.:

cp pathscale_serial/dacapo.run /usr/local/bin/dacapo_<version>.run
cp pathscale_mpi/dacapo.run /usr/local/bin/dacapo_<version>_mpi.run

3.3.1   NetCDF (Network common Data Format)

Download the NetCDF software and read the NetCDF installation instructions. NetCDF version 3.6.1 or later is supported.

Build netcdf like this:

tar -zxf netcdf-3.6.1.tar.gz
cd netcdf-3.6.1/src
./configure --prefix=/usr/local/netcdf3-3.6.1-1.pgi \
            FC=pgf90 FCFLAGS='-byteswapio -Msecond_underscore' CC=pgcc CXX=pgCC CPPFLAGS='-DNDEBUG -DpgiFortran'
make

and then install as the root superuser:

make install

3.3.2   FFTW (Fast Fourier Transform library)

Download FFTW version 2.1.5 and build FFTW like this:

tar -zxf fftw-2.1.5.tar.gz
cd fftw-2.1.5
./configure --prefix=/usr/local/fftw2-2.1.5-1.pgi \
            F77=pgf90 CC=pgcc CFLAGS=-O3 FFLAGS="-O3 --enable-shared --enable-threads -Msecond_underscore"
make

and then install as the root superuser:

make install

3.3.3   LAM-MPI

Warning: These instructions are outdated.

We will here use the MPI library LAM-MPI

Download the tarfile and build LAM-MPI for installation in /usr/local/lam-7.1.2-pgi and with the ssh remote-shell command, using:

tar xzvf lam-7.1.2.tar.gz
cd lam-7.1.2
setenv CPPFLAGS '-DNDEBUG -Df2cFortran'
setenv F77 pgf90
setenv FC  pgf90
setenv FFLAGS '-byteswapio -Msecond_underscore'
./configure --prefix=/usr/local/lam-7.1.2-pgi/ --with-rsh="/usr/bin/ssh -a -x" CPPFLAGS='-DNDEBUG -Df2cFortran'  F77=pgf90 FC=pgf90  FFLAGS='-byteswapio -Msecond_underscore'
make

and then install as the root superuser:

make install

3.3.4   OpenMPI

Alternatively to LAM-MPI, you may want to use OpenMPI.

OpenMPI is an open source implementation of the MPI message passing standard. Configure OpenMPI with:

./configure --prefix=/usr/local/openmpi-1.2.7.pgi --with-tm=/usr/local FC=pgf90 F77=pgf90 CC=pgcc CXX=pgCC \
            FFLAGS=-Msignextend FCFLAGS=-Msignextend \
            --with-wrapper-fflags=-Msignextend --with-wrapper-fcflags=-Msignextend"

The flag --with-tm=/usr/local is used only with the Torque/PBS batch system (version 2.1 or later) and enables Torque's very fast Task Manager startup of MPI processes.

3.3.5   Dacapo

Get dacapo From svn, and go to src directory:

cd dacapo/src

Set the environment variables to use specific versions of LAPACK and BLAS:

setenv BLASLAPACK '-L/opt/intel/mkl/9.0/lib/64 -lmkl_lapack -lmkl_ia64 -lguide -lpthread -lmkl'

and for 32 bit machines:

setenv BLASLAPACK '-L/opt/intel/mkl/9.0/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread -lmkl'

Also remember to set variables for where to find netCDF, FFTW:

setenv NETCDF /usr/local/netcdf3-3.6.1-1.pgi/lib64
setenv FFTW /usr/local/fftw2-2.1.5-1.pgi/lib64

Select the location of the MPI library which you want to use:

setenv MPIDIR /usr/local/openmpi-1.2.7.pgi
setenv MPI_LIBDIR ${MPIDIR}/lib64
setenv MPI_BINDIR ${MPIDIR}/bin
setenv MPI_INCLUDEDIR ${MPIDIR}/include

and compile like:

make pglinux
make pglinux MP=mpi

3.3.6   Running Dacapo

If you get a runtime error from Dacapo similar to this one:

relocation error: /usr/pgi/linux86/6.2/lib/libpthread.so.0: symbol _h_errno, version GLIBC_2.0 not defined in file libc.so.6 with link time reference

then this may possibly be a problem with the PGI compiler installation. You can use ldd dacapo.run to examine which shared libraries are needed, and if libpthread.so.0 in the /usr/pgi tree is referenced, the recommended solution is to remove the soft-link /usr/pgi/linux86/6.2/lib/libpthread.so.0 (or whatever version you have).

3.4.1   Intel Math Kernel Library (MKL)

The Intel Math Kernel Library (MKL) Version 9.0 with MKL Manuals. A MKL User Forum for the Intel Math Kernel Library is available.

MKL 9.0 contains may of the libraries required by Dacapo: BLAS, LAPACK and FFTW (see these notes).

The FFTW library must be manually built (by the root superuser) according to the notes FFTW2.x to Intel(R) Math Kernel Library Wrappers. For example, if MKL is installed in /opt/intel/mkl/9.0, the 32-bit FFTW library is built like this:

cd /opt/intel/mkl/9.0/interfaces/fftw2xf
make lib32

Now FFTW can be linked in using these loader flags:

-L/opt/intel/mkl/9.0/lib/32 -lfftw2xf_intel

3.4.2   NetCDF (Network common Data Format)

Download the NetCDF software and read the NetCDF installation instructions. NetCDF version 3.6.1 or later is supported.

Build netcdf like for the Intel compiler with:

tar -zxf netcdf-3.6.1.tar.gz
cd netcdf-3.6.1/src
./configure --prefix=/usr/local/netcdf3-3.6.1-1.intel \
            FC=ifort CC=icc CXX=icpc CPPFLAGS='-DNDEBUG -DpgiFortran'
make check

If make check fails with errors "Numeric conversion not representable" add the following flags (see http://www.unidata.ucar.edu/support/help/MailArchives/netcdf/msg02387.html):

CFLAGS='-mp' FFLAGS='-mp'

3.4.3   FFTW (Fast Fourier Transform library)

The Intel MKL version of FFTW should be used as discussed above.

However, if for some reason you're unable to use MKL's FFTW, you should configure the FFTW library build with:

./configure --prefix=/usr/local/fftw2-2.1.5-1.intel \
            F77=ifort CC=icc CFLAGS=-O3 FFLAGS="-O3 --enable-shared --enable-threads"

3.4.4   OpenMPI

Get the latest version source tar file from OpenMPI. You must use the Intel C++ compiler version October 5, 2006 (build 44) or later, see an OpenMPI FAQ. (Note added: OpenMPI version 1.1.4 has a workaround for this bug, see the Release Notes).

Configure OpenMPI with:

./configure --prefix=/usr/local/openmpi-1.2.7.intel --with-tm=/usr/local FC=ifort F77=ifort CC=icc CXX=icpc \
            FFLAGS=-O2 FCFLAGS=-O2 CFLAGS=-O2 CXXFLAGS=-O2

The flag --with-tm=/usr/local is used only with the Torque/PBS batch system (version 2.1 or later) and enables Torque's very fast Task Manager startup of MPI processes.

3.4.5   Dacapo

You must use the Intel compiler version 9.1 (or later). If you use older versions of the compiler, bugs will give you a lot of troubles.

Get dacapo From svn, and go to src directory:

cd dacapo/src

Edit the Makefile section named intellinux if you want to modify the compiler flags to generate optimal code for your particular Intel CPU, where the -x flag controls the code generation (see man ifort):

INTELLINUX_OPT = -O3 -xN

You should also select the Intel MKL library for your specific Intel CPU architecture:

setenv BLASLAPACK '-L/opt/intel/mkl/9.0/lib/64 -lmkl_lapack -lmkl_ia64 -lguide -lpthread -lmkl'

and for 32 bit machines:

setenv BLASLAPACK '-L/opt/intel/mkl/9.0/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread -lmkl'

Set the environment variables to use specific versions Netcdf, FFTW and MPI:

setenv NETCDF /usr/local/netcdf3-3.6.1-1.intel/lib64
setenv FFTW /usr/local/fftw2-2.1.5-1.intel/lib64

Select the location of the MPI library which you want to use:

setenv MPIDIR /usr/local/openmpi-1.2.7.intel
setenv MPI_LIBDIR ${MPIDIR}/lib64
setenv MPI_BINDIR ${MPIDIR}/bin
setenv MPI_INCLUDEDIR ${MPIDIR}/include

Now build Dacapo:

make intellinux
make intellinux MP=mpi  # Parallel version

3.4.6   Running Dacapo

The default process stacksize limit may cause unexpected crashes of Dacapo at the point when all available stack space has been exhausted. Often this can be seen as the txt output freezes around the line:

WFG: Setup initial potential

Therefore you must increase the resource limits before running Dacapo:

ulimit -s unlimited        # bash shell
limit stacksize unlimited  # tcsh shell

Preferably instead of unlimited you could enter a number such as 500000 (500 MB, the largest required value required so far) so that you do not exhaust your system resources, or in case your system prohibits unlimited stack size.

You can set such commands in your personal login scripts (.bashrc or .tcshrc) or in any scripts used to run the Dacapo executable.

3.5.1   Dual-socket dual Core AMD Opteron(tm) Processor 285/2.6 GHz/2 GB RAM per core

Date: 27 May 2009

Note: mkl version 10.1.2.024 was used. Standard deviations are found below 5 sec. "N/A" denotes the fact that libraries are not available, "-" that tests were not performed. The number of SCF steps is 16 in all cases.

Warning: problems with pathscale/gfortran43: acml-4.1.0 and acml-4.2.0 have been reported. Linking dacapo against fftw built with pathf90 Version 3.2 2008-06-16 compiled with -Ofast fails.

Note: compilation options of fftw are important: for comparison: pathf90 Version 3.2 2008-06-16, acml-4.0.1/acml-4.0.1/fftw2, with fftw compiled with "-O0" option (no optimizations) results in 1966.7 seconds.