JUSTUS2/Software: Difference between revisions
< JUSTUS2
Jump to navigation
Jump to search
K Siegmund (talk | contribs) No edit summary |
K Siegmund (talk | contribs) No edit summary |
||
| (7 intermediate revisions by 2 users not shown) | |||
| Line 8: | Line 8: | ||
* Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster JUSTUS2</code> |
* Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster JUSTUS2</code> |
||
* On the cluster: <code>module avail</code> |
* On the cluster: <code>module avail</code>[[Environment_Modules#module_help|(→module avail)]] |
||
* Software in Containers |
* Software in Containers: Instructions for loading software in containers: [[JUSTUS2/Software/Singularity|Singularity]] |
||
* Instructions for using [[JUSTUS2/Software/Python|Python]] on JUSTUS2 |
|||
== Documentation == |
== Documentation == |
||
=== Main Documentation on The Cluster === |
=== Main Documentation on The Cluster === |
||
Documentation for environment modules available on the cluster |
Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"): |
||
| ⚫ | |||
| ⚫ | |||
==== CAE ==== |
|||
* comsol |
|||
* openfoam |
|||
==== chem ==== |
|||
* abinit |
|||
* adf |
|||
* ams |
|||
* cefine |
|||
* censo |
|||
* cfour |
|||
* cp2k |
|||
* crest |
|||
* dalton |
|||
* dftbplus |
|||
* dftd4 |
|||
* exciting |
|||
* fleur |
|||
* gamess |
|||
* gaussian |
|||
* gaussview |
|||
* gpaw |
|||
* gromacs |
|||
* jmol |
|||
* kimapi |
|||
* lammps |
|||
* molden |
|||
* molpro |
|||
* namd |
|||
* nbo |
|||
* nw7.3.1 |
|||
* ocean |
|||
* openbabel |
|||
* openmolcas |
|||
* orca |
|||
* plumed |
|||
* quantum_espresso |
|||
* rasmol |
|||
* schrodinger |
|||
* siesta |
|||
* tmolex |
|||
* turbomole |
|||
* vasp |
|||
* vesta |
|||
* vmd |
|||
* xtb |
|||
* yambo |
|||
* with command <code>module help</code> |
|||
* examples in <code>$SOFTNAME_EXA_DIR</code> |
|||
<!-- |
|||
{| style="width:100%;" |
|||
|- style="background:#eeeeee;" | |
|||
| ⚫ | |||
|- style="background:#dddddd; " | |
|||
| ⚫ | |||
|- style="background:#eeeeee; " | |
|||
| this wiki || See below |
|||
|} |
|||
--> |
|||
=== Sometimes Additional Documentation in the Wiki === |
=== Sometimes Additional Documentation in the Wiki === |
||
For some environment modules additional documentation is provided here. |
For some environment modules additional documentation is provided here. |
||
| Line 56: | Line 95: | ||
* [[JUSTUS2/Software/VASP|VASP]] |
* [[JUSTUS2/Software/VASP|VASP]] |
||
* [[JUSTUS2/Software/Julia|Julia]] |
|||
Latest revision as of 17:35, 3 December 2025
Environment Modules
Most software is provided as Modules.
Required reading to use: Environment Modules
Available Software
- Web: Visit https://www.bwhpc.de/software.php, select
Cluster → bwForCluster JUSTUS2
- On the cluster:
module avail(→module avail)
- Software in Containers: Instructions for loading software in containers: Singularity
- Instructions for using Python on JUSTUS2
Documentation
Main Documentation on The Cluster
Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"):
- with command
module help chem/softname(→module help) - examples in
$SOFTNAME_EXA_DIR(→job examples)
CAE
- comsol
- openfoam
chem
- abinit
- adf
- ams
- cefine
- censo
- cfour
- cp2k
- crest
- dalton
- dftbplus
- dftd4
- exciting
- fleur
- gamess
- gaussian
- gaussview
- gpaw
- gromacs
- jmol
- kimapi
- lammps
- molden
- molpro
- namd
- nbo
- nw7.3.1
- ocean
- openbabel
- openmolcas
- orca
- plumed
- quantum_espresso
- rasmol
- schrodinger
- siesta
- tmolex
- turbomole
- vasp
- vesta
- vmd
- xtb
- yambo
Sometimes Additional Documentation in the Wiki
For some environment modules additional documentation is provided here.