Software Catalog
Below is a table of all custom compiled software available on the new side of cluster (gplogin2/3) via lmod.
If compiling an app from source see Compiler Variants.
If compiling an MPI app from source see OpenMPI Variants.
This serves as a quick reference on how to load any package based on its prerequisite compiler if any.
| Software | Indepedent | GNU prerequisite | Intel prerequisite |
| anaconda/2 anaconda/3 |
ml anaconda/2 ml anaconda/3 |
||
| arpack-ng/3.5.0 | ml arpack-ng/3.5.0 | ml intel/2018.2 arpack-ng/3.5.0 | |
| avogadro/1.2 | ml avogadro/1.2 | ||
| castep/19.1 | ml intel/2018.3 openmpi/4.0.1 castep/19.1 | ||
| cp2k/4.1 cp2k/5.1 |
ml cp2k/4.1 ml cp2k/5.1 |
||
| dftbplus/18.1 | ml intel/2018.2 dftbplus/18.1 | ||
| fftw/3.3.6-pl2 fftw/3.3.8 |
ml gnu/7.2.0 fftw/3.3.6-pl2 ml gnu/8.2.0 fftw/3.3.8 (09/06) |
ml intel/2018.0 fftw/3.3.6-pl2 |
|
| gamess/2018.R3 | ml intel/2018.3 openmpi/3.1.1 gamess/2018.R3 ml intel/2018.3 openmpi/3.1.2 gamess/2018.R3 ml intel/2018.3 openmpi/3.1.2-slim gamess/2018.R3 |
||
| gaussian/09 gaussian/16 |
ml gaussian/09 ml gaussian/16 |
||
| gerris/1.3.2 | ml gnu/8.2.0 openmpi/3.1.1 gerris/1.3.2 ml gnu/8.2.0 openmpi/3.1.2 gerris/1.3.2 ml gnu/8.2.0 openmpi/3.1.2-slim gerris/1.3.2 |
||
| gromacs/2018.3 | ml gnu/7.3.0 openmpi/3.0.1 gromacs/2018.3 | ||
| hdf5/1.8.21 hdf5/1.10.2 |
ml gnu/8.2.0 hdf5/1.8.21 ml gnu/8.2.0 openmpi/3.1.1 hdf5/1.8.21 ml gnu/8.2.0 openmpi/3.1.2 hdf5/1.8.21 ml gnu/7.3.0 hdf/1.10.2 ml gnu/7.3.0 openmpi/3.0.1 hdf5/1.10.2 |
ml intel/2018.3 hdf5/1.8.21 ml intel/2018.3 openmpi/3.1.1 hdf5/1.8.21 ml intel/2018.3 openmpi/3.1.2 hdf5/1.8.21 ml intel/2018.2 hdf/1.10.2 ml intel/2018.2 openmpi/3.0.1 hdf5/1.10.2 |
|
| hwloc/1.11.10 hwloc/1.11.11 hwloc/2.0.1 hwloc/2.0.2 hwloc/2.0.3 |
ml hwloc/1.11.10 ml hwloc/1.11.11 ml howloc/1.11.12 ml hwloc/2.0.1 ml hwloc/2.0.2 ml hwloc/2.0.3 (compiled w/ gnu/4.8.5) |
||
| idl/8.1 | ml idl/8.1 | ||
| julia/0.6.4 julia/0.7.0 julia/1.0.0 julia/1.1.0 |
ml julia/0.6.4 ml julia/0.7.0 ml julia/1.0.0 ml julia/1.1.0 |
||
| matlab/R2017b matlab/R2018b |
ml matlab/R2017b ml matlab/R2018b |
||
|
miniconda/2/own |
ml miniconda/2/own ml miniconda/3/own |
||
| molden/5.7 | ml molden/5.7 | ||
| namd/2.10_REST namd/2.12 namd/2.13b1 |
ml gnu/7.2.0 openmpi/3.0.1a namd/2.10_REST ml gnu/7.2.0 openmpi/3.0.1a namd/2.12 |
ml intel/2018.3 openmpi/3.1.2 namd/2.13b1 | |
| ncl/6.3.0 ncl/6.4.0 ncl/6.5.0 |
ml ncl/6.3.0 ml ncl/6.4.0 ml ncl/6.5.0 |
||
| netcdf/4.4.1.1 netcdf/4.6.1 netcdf/4.7.0 |
ml gnu/8.2.0 netcdf/4.4.1.1
ml gnu/8.2.0 openmpi/3.1.1 netcdf/4.4.1.1 ml gnu/8.3.0 netcdf/4.7.0 |
ml intel/2018.3 netcdf/4.4.1.1
ml intel/2018.3 openmpi/3.1.1 netcdf/4.4.1.1 ml intel/2018.2 netcdf/4.6.1 ml intel/2018.3 netcdf/4.7.0 |
|
| openblas/0.2.20-openmp_64 openblas/0.2.20-openmp openblas/0.2.20-single_64 openblas/0.2.20-pthreads_64 |
ml gnu/7.2.0 openblas/0.2.20-openmp_64 ml gnu/7.2.0 openblas/0.2.20-openmp ml gnu/7.2.0 openblas/0.2.20-single_64 ml gnu/7.2.0 openblas/0.2.20-pthreads_64 |
||
| openmpi/1.10.7 openmpi/2.1.1 openmpi/2.1.2 openmpi/3.0.1a openmpi/3.0.1 openmpi/3.1.1 openmpi/3.1.2 openmpi/3.1.2-slim |
ml gnu/7.2.0 openmpi/1.10.7
ml gnu/7.2.0 openmpi/2.1.2 |
ml intel/2018.0 openmpi/1.10.7 ml intel/2017.2 openmpi/2.1.1 ml intel/2017.2 openmpi/2.1.2 ml intel/2018.0 openmpi/3.0.1a ml intel/2018.2 openmpi/3.0.1 ml intel/2018.2 openmpi/3.1.1, ml intel/2018.3 openmpi/3.1.1 ml intel/2018.3 openmpi/3.1.2 ml intel/2018.3 openmpi/3.1.2-slim |
|
| pio/2.3.1 | ml gnu/8.2.0 openmpi/3.1.1 pio/2.3.1 ml gnu/8.2.0 openmpi/3.1.2 pio/2.3.1 |
ml intel/2018.2 openmpi/3.0.1 pio/2.3.1 |
|
| pnetcdf/1.9.0 pnetcdf/1.10.0 |
ml gnu/7.3.0 openmpi/3.0.1 pnetcdf/1.9.0 |
ml intel/2018.2 openmpi/3.0.1 pnetcdf/1.9.0 ml intel/2018.3 openmpi/3.1.1 pnetcdf/1.10.0 ml intel/2018.3 openmpi/3.1.2 pnetcdf/1.10.0 |
|
| python/2.7.14 python/3.6.4 |
ml python/2.7.14 ml python/3.6.4 |
||
| qchem/5.0 | ml gnu/7.2.0 openmpi/1.10.7 qchem/5.0 | ||
| qespresso/6.3 | ml intel/2018.3 openmpi/3.1.1 qespresso/6.3 ml intel/2018.3 openmpi/3.1.2 qespresso/6.3 |
||
| turbomole/7.2-official turbomole/7.2.1-official turbomole/7.3-beta turbomole/7.3-official |
ml turbomole/7.2-official ml turbomole/7.2.1-official ml turbomole/7.3-beta ml turbomole/7.3-official |
||
| udunits/2.2.26 | ml udunits/2.2.26
(compiled w/ gnu/4.8.5) |
||
| vmd/1.9.3 | ml vmd/1.9.3 |
One can generate a list of all available custom installed software via ml spider
Then ml spider <package> to get details on all variants of a given package.
The later is how the above table was generated!