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 ml intel/2018.3 fftw/3.3.8 (09/06) 
 
 
 
 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 miniconda/3/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/8.2.0 openmpi/3.1.2 netcdf/4.4.1.1 ml gnu/8.2.0 openmpi/3.1.2-slim netcdf/4.4.1.1 
 ml gnu/8.3.0 netcdf/4.7.0 ml gnu/8.3.0 openmpi/4.0.1 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/2018.3 openmpi/3.1.2 netcdf/4.4.1.1 ml intel/2018.3 openmpi/3.1.2-slim netcdf/4.4.1.1 
 ml intel/2018.2 netcdf/4.6.1 ml intel/2018.2 openmpi/3.0.1 netcdf/4.6.1 
 ml intel/2018.3  netcdf/4.7.0 ml intel/2018.3  openmpi/4.0.1 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-single 
 openblas/0.2.20-pthreads_64 openblas/0.2.20-pthreads 
 
   
 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-single 
 ml gnu/7.2.0 openblas/0.2.20-pthreads_64 ml gnu/7.2.0 openblas/0.2.20-pthreads 
 
   
 
 
 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 gnu/7.2.0 openmpi/3.0.1a ml gnu/7.3.0 openmpi/3.0.1 ml gnu/8.2.0 openmpi/3.1.1 ml gnu/8.2.0 openmpi/3.1.2 ml gnu/8.2.0 openmpi/3.1.2-slim 
 
 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 ml intel/2018.3 openmpi/3.1.1 pio/2.3.1 ml intel/2018.3 openmpi/3.1.2 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 gnu/8.2.0 openmpi/3.1.1 pnetcdf/1.10.0 ml gnu/8.2.0 openmpi/3.1.2 pnetcdf/1.10.0 
 
 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!