Software and Libraries
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.
To use particular software, just load the module (the last column in the following table) as follows.
module load module_name_here
It is recommended to load frequently used modules in the file .bashrc in your home directory.
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_[module-name]_{LIB,INC,BASE}
So to compile and link the library, you will have to add -I$SCINET_[module-name]_INC and -L$SCINET_[module-name]_LIB, respectively, in addition to the usual -l[libname].
For a full list of available software packages that may be accessed with the modules system, use the command
module avail
For a list of the currently loaded modules in your shell, use the command
module list
For a description of a particular module, use the command
module help module_name_here
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.
GPC Software
| Software | Version | Comments | Command/Library | Module Name |
|---|---|---|---|---|
| Intel Compiler | 11.1 | icpc,icc,ifort, includes MKL library | intel | |
| GCC Compiler | 4.4.0 | gcc,g++,gfortran | gcc | |
| IntelMPI | 3.2.2 | mpicc,mpiCC,mpif77,mpif90 | intelmpi | |
| OpenMPI | 1.4.1 | mpicc,mpiCC,mpif77,mpif90 | openmpi | |
| Emacs | 23.1 | New version of popular text editor | emacs | emacs |
| Git | 1.6.3 | Revision control system | git,gitk | git |
| Valgrind | 3.4.1 | Memory checking utility | valgrind,cachegrind | valgrind |
| grace | 5.22.1 | Plotting utility | xmgrace | graphics |
| Gnuplot | 4.2.6 | Plotting utility | gnuplot | graphics |
| 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 |
| netCDF + udunits | 4.0.1 + 2.1.8 | Scientific data storage and retrieval | ncdump,ncgen,libnetcdf,libudunits2 | netcdf |
| ncview | 1.93g | Visualization for NetCDF files | ncview | graphics/ncview |
| NCO | 3.9.9 | NCO utilities to manipulate netCDF files | ncap, ncap2, ncatted, etc. | nco |
| 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 |
| GAMESS (US) | January 12, 2009 R3 | General Atomic and Molecular Electronic Structure System | rungms | gamess |
| 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 | amber10 |
| GDAL | 1.7.1 | Geospatial Data Abstraction Library | gdal_contour,gdal_rasterize,gdal_grid, libgdal | gdal |
| PETSc | Portable, Extensible Tolkit for Scientific Computation (PETSc) | libpetsc, etc.. | petsc | |
| Matlab/IDL/Commercial software | Little to none. See the FAQ | |||
| gsl | 1.13 | GNU Scientific Library | libgsl, libgslcblas | gsl |
| fftw | 3.2.2 | fftw fast Fourier transform library | libfftw3 | fftw |
| extras | Full set of X11 libraries and others not installed on compute nodes | bc, dmidecode, gv, iostat, lsof, tkdiff, zip, libXaw,...,libjpeg | extras |
TCS Software
The software listed below uses the same module system as described above for the GPC.
| Software | Version | Comments | Command/Library | Module Name |
|---|---|---|---|---|
| antlr | 2.7.7 | ANother Tool for Language Recognition | antlr, antlr-config libantlr, antlr.jar, antlr.py |
antlr |
| gsl | 1.13 | GNU Scientific Library | libgsl,libgslcblas | gsl |
| HDF4 | 4.2.5 | Scientific data storage and retrieval | h4fc,hdiff,...,libdf,libsz | hdf4 |
| mpe 2 | 1.0.6 | Performance Visualization for Parallel Programs | -lmpe | mpe |
| netCDF + ncview | 4.0.1 | Scientific data storage and retrieval | ncdump,ncgen,libnetcdf, ncview | netcdf |
| NCL | 5.1.1 | NCAR Command Language | ncl libncl, ... |
ncl |
| NCO | 3.9.6 | NCO utilities to manipulate netCDF files | ncap, ncap2, ncatted, etc. | nco |
| parallel netCDF | 1.1.1 | Scientific data storage and retrieval using MPI-IO | libpnetcdf.a | parallel-netcdf |
| scalasca | 1.2 | SCalable performance Analysis of LArge SCale Applications | scalasca, ... | scalasca |
| upc | 1.2 | Unified Parallel C | xlupc | upc |
| 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 |