Software and Libraries
Software Module System
All the software listed on this page is accessed using a modules system. This means that much of the software is not accessible by default but has to be loaded using the module command. The reason is that
- it allows us to easily keep multiple versions of software for different users on the system;
- it allows users to easily switch between versions.
The module system works similarly on the GPC and the TCS, although different modules are installed on these two systems.
Note that, generally, if you compile a program with a module loaded, you will have to run it with that same module loaded, to make dynamically linked libraries accessible.
| Function | Command | Comments |
|---|---|---|
| List available software packages: | $ module avail |
|
| Use particular software: | $ module load [module-name] |
|
| List available versions of a specific software package: | $ module avail [short-module-name] |
|
| List currently loaded modules: | $ module list |
For reproducability, it is a good idea to put this in your job scripts, so you know exactly what modules(+version) were used. |
| Get description of a particular module: | $ module help [module-name] |
|
| Remove a module from your shell: | $ module unload [module-name] |
|
| Remove all modules: | $ module purge |
|
| Replace one loaded module with another: | $ module switch [old-module-name] [new-module-name] |
Modules that load libraries, define environment variables pointing to the location of library files and include files for use Makefiles. These environment variables follow the naming convention
SCINET_[short-module-name]_BASE SCINET_[short-module-name]_LIB SCINET_[short-module-name]_INC
for the base location of the module's files, the location of the libraries binaries and the header files, respectively.
So to compile and link the library, you will have to add -I${SCINET_[short-module-name]_INC} and -L${SCINET_[short-module-name]_LIB}, respectively, in addition to the usual -l[libname].
Errors in loaded modules can arise for a few reasons, for instance:
- A module by that name may not exist.
- Some modules require other modules to have been loaded; it this requirement is not met when you try to load that module, an error message will be printed explaining what module is needed.
- Some modules cannot be loaded together: an error message will be printed explaining which modules conflict.
It is recommended to load frequently used modules in the file .bashrc in your home directory.
Default and non-default modules
When you load a module with its 'short' name, you will get the default version, which is the most recent (usually), recommended version of that library or piece of software. In general, using the short module name is the way to go. However, you may have code that depends on the intricacies of a non-default version. For that reason, the most common older versions are also available as modules. You can find all available modules using the module avail command.
Naming convention
For modules that access applications, the full name of a module is as follows.
[short-module-name]/[version-number]
To have all modules conform to this convention, a number of modules' name change on Nov 3, 2010:
| old name | new name | remarks |
| autoconf/autoconf-2.64 | autoconf/2.64 | short name unchanged |
| cuda/cuda-3.0 | cuda/3.0 | default's short name unchanged |
| cuda/cuda-3.1 | cuda/3.1 | |
| debuggers/ddd-3.3.12 | ddd/3.3.12 | |
| debuggers/gdb-7.1 | gdb/7.1 | |
| editors/nano/2.2.4 | nano/2.2.4 | |
| emacs/emacs-23.1 | emacs/23.1.1 | short name unchanged |
| gcc/gcc-4.4.0 | gcc/4.4.0 | short name unchanged |
| graphics/ncview | ncview/1.93 | |
| graphics/graphics | grace/5.1.22 | |
| gnuplot/4.2.6 | ||
| svn/svn165 | svn/1.6.5 | short name unchanged |
| visualization/paraview | paraview/3.8 | |
| amber10/amber10 | amber/10.0.30 | |
| gamess/gamess | gamess/May2209 | default's short name unchanged |
modulefind - Finding modules by name
The module avail command will only show you modules whose names start with the argument that you give it, and will alsi return modules that you cannot load due to conflicts with already loaded modules.
A little SciNet utility called modulefind (one word) can do that. It will list all installed modules which contain the arguments, and will determine whether those modules have been loaded, could be loaded, cannot because of conflicts with already loaded modules, or have unresolved dependencies (i.e. for which other modules need to be loaded first). This is especially useful in cases like the "boost" libraries, whose module names are cxxlibraries/boost/1.47.0-gcc and cxxlibraries/boost/1.47.0-gcc, for the gcc and intel compiler, respectively. modulefind boost will find those, whereas module avail boost will not.
Note that just 'modulefind' will list all top-level modules.
Making your own modules
How to make your own modules (e.g. for local installations or to access optional perl modules, ...), is possible and described on the Installing your own modules page.
Deprecated modules
Some older software modules for which newer versions exist, get deprecated, which means they do not get maintained. Since deprecated modules should only be needed in rare exceptional cases, they are not listed by the module avail command. However, if you have a piece of legacy code that really depends on a deprecated version of a library (and we urge you to check that it does not work with newer versions!), then you can load a deprecated version by
module load use.deprecated [deprecated-module-name]
Currently (Oct 5,2010), the following modules are deprecated on the GPC:
gcc/gcc-4.3.2 hdf5/184-v16-serial intel/intel-v11.1.046 openmpi/1.3.3-intel-v11.0-ofed hdf5/183-v16-openmpi hdf5/184-v18-intelmpi intelmpi/impi-3.2.1.009 openmpi/1.3.2-intel-v11.0-ofed.orig hdf5/183-v18-openmpi hdf5/184-v18-openmpi intelmpi/impi-3.2.2.006 pgplot/5.2.2-gcc.old hdf5/184-v16-intelmpi hdf5/184-v18-serial intelmpi/impi-4.0.0.013 pgplot/5.2.2-intel.old hdf5/184-v16-openmpi intel/intel-v11.0.081 intelmpi/impi-4.0.0.025
On the TCS, currently (Oct 5,2010) the only deprecated module is:
ncl/5.1.1old
Before using any of these deprecated modules, make sure that there is not a regular module that satisfies your needs, likely by a very similar name.
Commercial software
Apart from the compilers on our systems and the ddt parallel debugger, we generally do not provide licensed application software, e.g., no Gaussian, IDL, Matlab, etc. See the FAQ.
Other software and libraries
If you want to use a piece of software or a library that is not on the list, you can in principle install it yourself in you /home directory. Note however that building libraries and software from source often uses a lot of files. To avoid running out of disk space, building software is therefore best done from the /scratch, from which you can copy/install only the libraries, header files and binaries to your /home directory.
If you suspect that a particular piece of software or a library would be of use to other users of SciNet as well, contact us, and we will consider adding it to the system.
Software lists
ARC/GPU Software
The CPUs in the GPU nodes of the ARC cluster are of the same kind as those of the GPC, so all modules available on the GPC are available on the GPU nodes with a CentOS 6 image. This means that the different cuda variants that are available as modules, can be loaded on those GPC nodes as well, although they are of little use on that system.
GPC Software
The majority of the GPC nodes have CentOS 5.6 as their operating system, while some run CentOS 6.0. In the near future, all nodes will move to CentOS 6. The set of available modules on a node depends on the OS (although as much as possible only in version numbers).
GPC software on CentOS 5 nodes
| Software | Version | Comments | Command/Library | Module Name |
|---|---|---|---|---|
| Compilers | ||||
| Intel Compiler | 11.1,update 6* | includes MKL library | icpc,icc,ifort | intel |
| GCC Compiler | 4.4.0* | gcc,g++,gfortran | gcc | |
| IntelMPI | 4.0.0 | mpicc,mpiCC,mpif77,mpif90 | intelmpi | |
| OpenMPI | 1.4.1* | mpicc,mpiCC,mpif77,mpif90 | openmpi | |
| Editors | ||||
| Nano | 2.2.4 | Nano's another editor | nano | nano |
| Emacs | 23.1 | New version of popular text editor | emacs | emacs |
| XEmacs | 21.4.22 | XEmacs editor | xemacs | xemacs |
| Development tools | ||||
| Autoconf | 2.64 | system to automatically configure software source code package | autoconf, ... | autoconf |
| CMake | 2.8.0 | cross-platform, open-source build system | cmake | cmake |
| Git | 1.6.3 | Revision control system | git,gitk | git |
| Mercurial | 1.3.1 | Version control system (part of the python module!) |
hg | python |
| Scons | 1.3.0 | Software construction tool | scons | scons |
| Subversion | 2.6.5 | Version control system | svn | svn |
| Debug and performance tools | ||||
| DDT | 3.0 | Allinea's Distributed Debugging Tool | ddt | ddt |
| DDD | 3.3.12 | Data Display Debugger | ddd | ddd |
| GDB | 7.1 | GNU debugger (the intel idbc debugger is available by default) | gdb | gdb |
| MPE2 | 2.4.5 | Multi-Processing Environment with intel + OpenMPI | mpecc, mpefc, jumpshot | mpe |
| OpenSpeedShop | 1.9.3.4* | sampling and MPI tracing | openss, ... | openspeedshop |
| Scalasca | 1.2 | SCalable performance Analysis of LArge SCale Applications (Compiled with OpenMPI) | scalasca | scalasca |
| Valgrind | 3.5.0* | Memory checking utility | valgrind,cachegrind | valgrind |
| Padb | 3.2 | examine and debug parallel programs | padb | padb |
| Visualization tools | ||||
| Grace | 5.22.1 | Plotting utility | xmgrace | grace |
| Gnuplot | 4.2.6 | Plotting utility | gnuplot | gnuplot |
| VMD | 1.8.6 | Visualization and analysis utility | vmd | vmd |
| Ferret | 6.4 | Plotting utility | ferret | ferret |
| NCL/NCARG | 5.1.1 | NCARG graphics and ncl utilities | ncl | ncl |
| ROOT | 5.26.00 | ROOT Analysis Framework from CERN | root | ROOT |
| ParaView | 3.8.0 | Scientific visualization, server only | pvserver,pvbatch,pvpython | paraview |
| PGPLOT | 5.2.2* | Graphics subroutine library | libcpgplot,libpgplot,libtkpgplot | pgplot |
| ImageMagick | 6.6.7 | Image manipulation tools | convert,animate,composite,... | ImageMagick |
| Storage tools and libraries | ||||
| NetCDF | 4.0.1* | Scientific data storage and retrieval | ncdump,ncgen,libnetcdf | netcdf |
| Parallel netCDF | 1.1.1 | Scientific data storage and retrieval using MPI-IO | libpnetcdf.a | parallel-netcdf |
| Ncview | 1.93g | Visualization for NetCDF files | ncview | ncview |
| NCO | 4.0.8 | NCO utilities to manipulate netCDF files | ncap, ncap2, ncatted, etc. | nco |
| CDO | 1.5.1 | Climate Data Operators | cdo | cdo |
| UDUNITS | 2.1.11 | unit conversion utilities | libudunits2 | udunits |
| HDF4 | 4.2r4* | Scientific data storage and retrieval | h4fc,hdiff,...,libdf,libsz | hdf4 |
| HDF5 | 1.8.4-v18* | Scientific data storage and retrieval, parallel I/O | h5ls, h5diff, ..., libhdf5 | hdf5 |
| EncFS | 1.74 | EncFS provides an encrypted filesystem in user-space, (works ONLY on gpc01..04) | encfs | encfs |
| Applications | ||||
| GAMESS (US) | January 12, 2009 R3 | General Atomic and Molecular Electronic Structure System | rungms | gamess |
| NWChem | 5.1.1 | NWChem Quantum Chemistry | nwchem | nwchem |
| GROMACS | 4.5.1 | GROMACS molecular mechanics, single precision, MPI | grompp, mdrun | gromacs |
| CPMD | 3.13.2 | Carr-Parinello molecular dynamics, MPI | cpmd.x | cpmd |
| BLAST | 2.2.23+ | Basic Local Alignment Search Tool | blastn,blastp,blastx,psiblast,tblastn... | blast |
| AMBER 10 | Amber 10 + Amber Tools 1.3 | Amber Molecular Dynamics Package | sander, sander.MPI | amber |
| NAMD | NAMD 2.8 | NAMD Molecular Dynamics Package | namd2, charmrun | namd |
| GDAL | 1.7.1 | Geospatial Data Abstraction Library | gdal_contour,gdal_rasterize,gdal_grid, libgdal | gdal |
| MEEP | 1.1.1* | MIT Electromagnetic Equation Propagation | meep, meep-mpi | meep/1.1.1-serial meep/1.1.1-intelmpi meep/1.1.1-openmpi |
| MPB | 1.4.2 | MIT Photonic Bands | mpb, mpb-data, mpb-split | mpb |
| Octave | 3.2.4 | GNU Octave - MATLAB-like environment | octave | octave |
| R | 2.11. | statistical computing | R | R |
| Libraries | ||||
| PETSc | 3.0.0* | Portable, Extensible Toolkit for Scientific Computation (PETSc) | libpetsc, etc.. | petsc |
| BOOST | 1.40 | C++ Boost libraries | libboost... | cxxlibraries/boost |
| GotoBLAS | 1.13 | Optimized BLAS implementation | libgoto2 | gotoblas |
| GSL | 1.13 | GNU Scientific Library | libgsl, libgslcblas | gsl |
| FFTW | 3.2.2* | fast Fourier transform library
Be careful in combining fftw3 and MKL: you need to link fftw3 first, with -L${SCINET_FFTW_LIB} -lfftw3, then link MKL |
libfftw3 | fftw |
| LAPACK | Provided by the Intel MKL library | See http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ | intel | |
| extras | Full set of X11 libraries and others not installed on compute nodes | bc, dmidecode, gv, iostat, lsof, tkdiff, zip, libXaw,...,libjpeg | extras | |
| RLog | 1.4 | RLog provides a flexible message logging facility for C++ programs and libraries. | librlog | clog |
| Programming/scripting languages | ||||
| Cuda | 3.2* | NVIDIA's extension to C for GPGPU programming | nvcc | cuda |
| GNU Parallel | 2010 | execute commands in parallel | parallel | gnu-parallel |
| Guile + ctl | 1.8.7 + 3.1 | guile + libctl scheme interpreter | libguile, libctl | guile |
| Java | 1.6.0 | IBM's Java JRE ad SDK | java, javac | java |
| Python | 2.6.2 | Python programming language | python | python |
| Ruby | 1.9.1 | Ruby programming language | ruby | ruby |
* Several versions of this module are installed; listed is the default version.
GPC software on CentOS 6 nodes
| Software | Version | Comments | Command/Library | Module Name |
|---|---|---|---|---|
| Compilers | ||||
| Intel Compiler | 12.1 | includes MKL library | icpc,icc,ifort | intel |
| GCC Compiler | 4.6.1 | gcc,g++,gfortran | gcc | |
| IntelMPI | 4.0.2 | MPICH2 based MPI | mpicc,mpiCC,mpif77,mpif90 | intelmpi |
| OpenMPI | 1.4.4*, 1.5.4 | mpicc,mpiCC,mpif77,mpif90 | openmpi | |
| UPC | 2.12.2 | Berkley Unified Parallel C Implementation | upcc | upc |
| Editors | ||||
| Nano | 2.2.4 | Nano's another editor | nano | nano |
| Emacs | 23.1.1 | New version of popular text editor | emacs | emacs |
| XEmacs | 21.4.22 | XEmacs editor | xemacs | xemacs |
| Development tools | ||||
| CMake | 2.8.6 | cross-platform, open-source build system | cmake | cmake |
| Scons | 2.0 | Software construction tool | scons | scons |
| Git | 1.7.1 | Revision control system | git,gitk | git |
| Intel tools | 2011 | Intel Code Analysis Tools | Vtune Amplifier XE, Inspector XE | inteltools |
| Mercurial | 1.8.2 | Version control system (part of the python module!) |
hg | python |
| Debug and performance tools | ||||
| DDT | 3.1 | Allinea's Distributed Debugging Tool | ddt | ddt |
| DDD | 3.3.12 | Data Display Debugger | ddd | ddd |
| GDB | 7.3.1 | GNU debugger (the intel idbc debugger is available by default) | gdb | gdb |
| MPE2 | 2.4.5 | Multi-Processing Environment with intel + OpenMPI | mpecc, mpefc, jumpshot | mpe |
| OpenSpeedShop | 2.0.1 | sampling and MPI tracing | openss, ... | openspeedshop |
| Scalasca | 1.2 | SCalable performance Analysis of LArge SCale Applications (Compiled with OpenMPI) | scalasca | scalasca |
| IPM | 0.983 | Integrated Performance Monitors http://ipm-hpc.sourceforge.net/] | ipm, ipm_parse, ploticus,... | ipm |
| Valgrind | 3.6.1 | Memory checking utility | valgrind,cachegrind | valgrind |
| Padb | 3.2 | examine and debug parallel programs | padb | padb |
| Visualization tools | ||||
| Grace | 5.1.22 | Plotting utility | xmgrace | grace |
| Gnuplot | 4.2.6 | Plotting utility | gnuplot | gnuplot |
| VMD | 1.9 | Visualization and analysis utility | vmd | vmd |
| NCL/NCARG | 6.0.0 | NCARG graphics and ncl utilities | ncl | ncl |
| ROOT | 5.30.00 | ROOT Analysis Framework from CERN | root | ROOT |
| ImageMagick | 6.6.7 | Image manipulation tools | convert,animate,composite,... | ImageMagick |
| PGPLOT | 5.2.2 | Graphics subroutine library | libcpgplot,libpgplot,libtkpgplot | pgplot |
| Storage tools and libraries | ||||
| NetCDF | 4.1.3 | Scientific data storage and retrieval | ncdump,ncgen,libnetcdf | netcdf |
| Ncview | 2.1.1 | Visualization for NetCDF files | ncview | ncview |
| NCO | 4.0.8 | NCO utilities to manipulate netCDF files | ncap, ncap2, ncatted, etc. | nco |
| CDO | 1.5.1 | Climate Data Operators | cdo | cdo |
| UDUNITS | 2.1.11 | unit conversion utilities | libudunits2 | udunits |
| HDF4 | 4.2.6 | Scientific data storage and retrieval | h4fc,hdiff,...,libdf,libsz | hdf4 |
| HDF5 | 1.8.7-v18* | Scientific data storage and retrieval, parallel I/O | h5ls, h5diff, ..., libhdf5 | hdf5 |
| EncFS | 1.74 | EncFS provides an encrypted filesystem in user-space, (works ONLY on gpc01..04) | encfs | encfs |
| Applications | ||||
| AMBER 10 | Amber 10 + Amber Tools 1.3 | Amber Molecular Dynamics Package | sander, sander.MPI | amber |
| antlr | 2.7.7 | ANother Tool for Language Recognition | antlr, antlr-config libantlr, antlr.jar, antlr.py |
antlr |
| GAMESS (US) | August 18, 2011 R1 | General Atomic and Molecular Electronic Structure System | rungms | gamess |
| GROMACS | 4.5.5 | GROMACS molecular mechanics, single precision, MPI | grompp, mdrun | gromacs |
| NAMD | 2.8 | NAMD - Scalable Molecular Dynammics | namdmpiexec, namd2 | namd |
| NWChem | 6.0 | NWChem Quantum Chemistry | nwchem | nwchem |
| BLAST | 2.2.23+ | Basic Local Alignment Search Tool | blastn,blastp,blastx,psiblast,tblastn... | blast |
| CPMD | 3.13.2 | Carr-Parinello molecular dynamics, MPI | cpmd.x | cpmd |
| R | 2.13.1 | statistical computing | R | R |
| Octave | 3.4.3 | Matlab-like environment | octave | octave |
| Libraries | ||||
| PETSc | 3.1* | Portable, Extensible Toolkit for Scientific Computation (PETSc) | libpetsc, etc.. | petsc |
| BOOST | 1.47.0* | C++ Boost libraries | libboost... | cxxlibraries/boost |
| GotoBLAS | 1.13 | Optimized BLAS implementation | libgoto2 | gotoblas |
| GSL | 1.13 | GNU Scientific Library | libgsl, libgslcblas | gsl |
| FFTW | 3.3 | fast Fourier transform library
Be careful in combining fftw3 and MKL: you need to link fftw3 first, with -L${SCINET_FFTW_LIB} -lfftw3, then link MKL |
libfftw3 | fftw |
| LAPACK | Provided by the Intel MKL library | See http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ | intel | |
| RLog | 1.4 | RLog provides a flexible message logging facility for C++ programs and libraries. | librlog | cxxlibraries/rlog |
| Programming/scripting languages | ||||
| Cuda | 4.0* | NVIDIA's extension to C for GPGPU programming | nvcc | cuda |
| GNU Parallel | 2010 | execute commands in parallel | parallel | gnu-parallel |
| Python | 2.7.1*, 2.7.2 | Python programming language | python | python |
| Ruby | 1.9.1 | Ruby programming language | ruby | ruby |
| Java | 1.6.0 | IBM's Java JRE ad SDK | java, javac | java |
| Extras | A collection of standard linux and home-grown tools | bc, screen, xxdiff, modulefind, ish, ... | extras | |
* Several versions of this module are installed; listed is the default version.
TCS Software
| Software | Version | Comments | Command/Library | Module Name |
|---|---|---|---|---|
| Compilers | ||||
| IBM compilers | 10.1(c/c++) 12.1(fortran) |
See TCS Quickstart | xlc,xlC,xlf,xlc_r,xlC_r,xlf_r | standard available |
| IBM MPI library | See TCS Quickstart | mpcc,mpCC,mpxlf,mpcc_r,mpCC_r,mpxlf_r | standard available | |
| UPC | 1.2 | Unified Parallel C | xlupc | upc |
| IBM fortran compiler | 13.1 | newer version | xlf,xlf_r | xlf/13.1 |
| IBM c/c++ compilers | 11.1 | new versions | xlc,xlC,xlc_r,xlC_r | vacpp |
| Debug/performancs tools | ||||
| MPE2 | 1.0.6 | Performance Visualization for Parallel Programs | libmpe | mpe |
| Scalasca | 1.2 | SCalable performance Analysis of LArge SCale Applications | scalasca, ... | scalasca |
| Storage tools and libraries | ||||
| HDF4 | 4.2.5 | Scientific data storage and retrieval | h4fc, hdiff, ..., libdf, libsz | hdf4 |
| HDF5 | Scientific data storage and retrieval, parallel I/O Part of the extras module on the tcs: compile with -I${SCINET_EXTRAS_INC} link with -L${SCINET_EXTRAS_LIB} |
libhdf5 | extras | |
| NetCDF + ncview | 4.0.1* | Scientific data storage and retrieval | ncdump, ncgen, libnetcdf, ncview | netcdf |
| parallel netCDF | 1.1.1* | Scientific data storage and retrieval using MPI-IO | libpnetcdf.a | parallel-netcdf |
| NCO | 3.9.6* | NCO utilities to manipulate netCDF files | ncap, ncap2, ncatted, etc. | nco |
| Libraries | ||||
| FFTW | 3.2.2 | Fast Fourier transform library Part of the extras module on the tcs: compile with -I${SCINET_EXTRAS_INC} link with -L${SCINET_EXTRAS_LIB} |
libfftw, libfftw_mpi,libfftw3 | extras |
| GSL | 1.13 | GNU Scientific Library | libgsl, libgslcblas | gsl |
| extras | Adds paths to a fuller set of libraries to your user environment compile with -I${SCINET_EXTRAS_INC} link with -L${SCINET_EXTRAS_LIB} |
libfftw, libfftw_mpi, libfftw3, libhdf5, liblapack, ... | extras | |
| Other | ||||
| antlr | 2.7.7 | ANother Tool for Language Recognition | antlr, antlr-config libantlr, antlr.jar, antlr.py |
antlr |
| NCL | 5.1.1 | NCAR Command Language | ncl, libncl, ... | ncl |
* Several versions of this module are installed; listed is the default version.
P7 Software
Soon...