Difference between revisions of "JUSTUS2/Software"
< JUSTUS2
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== Available Software == |
== Available Software == |
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| − | Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster JUSTUS2</code> |
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| + | * Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster JUSTUS2</code> |
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| − | On cluster: <code>module avail</code> |
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| + | * On the cluster: <code>module avail</code>[[Environment_Modules#module_help|(→module avail)]] |
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| − | == Documentation == |
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| − | Documentation by the cluster operators: |
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| − | {| style="width:100%;" |
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| − | |- style="background:#eeeeee;" | |
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| − | | <code>module help</code> || See section: [[Environment_Modules#module_help]] |
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| − | |- style="background:#dddddd; " | |
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| − | | examples in <code>$SOFTNAME_EXA_DIR</code> || See section: [[Environment_Modules#Software_job_examples]] |
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| − | |- style="background:#eeeeee; " | |
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| − | | this wiki || See below |
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| − | |} |
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| + | * Software in Containers :Instructions for loading software in containers: [[JUSTUS2/Software/Singularity|Singularity]] |
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| − | == Documentation in the Wiki == |
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| − | Modules with additional documentation here in the wiki: |
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| + | == Documentation == |
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| + | === Main Documentation on The Cluster === |
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| + | Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"): |
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| + | * with command <code>module help chem/softname</code> [[Environment_Modules#module_help|(→module help)]] |
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| − | * [[ADF]] |
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| + | * examples in <code>$SOFTNAME_EXA_DIR</code> [[Environment_Modules#Software_job_examples|(→job examples)]] |
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| + | |||
| + | === Sometimes Additional Documentation in the Wiki === |
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| + | For some environment modules additional documentation is provided here. |
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| + | <!-- this list could be generated via {{Special:PrefixIndex/JUSTUS2/Software/|stripprefix=yes}} |
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| + | but then these Pages become orphaned if there is no other link to them |
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| + | --> |
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| + | * [[JUSTUS2/Software/ADF|ADF]] |
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* [[JUSTUS2/Software/Dalton|Dalton]] |
* [[JUSTUS2/Software/Dalton|Dalton]] |
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| − | * [[Gaussian]] |
+ | * [[JUSTUS2/Software/Gaussian|Gaussian]] |
| − | * [[Gaussview]] |
+ | * [[JUSTUS2/Software/Gaussview|Gaussview]] |
| − | * [[Molden]] |
+ | * [[JUSTUS2/Software/Molden|Molden]] |
| + | |||
| + | * [[JUSTUS2/Software/NAMD|NAMD]] |
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| + | |||
| + | * [[JUSTUS2/Software/Orca|Orca]] |
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| + | |||
| + | * [[JUSTUS2/Software/Quantum ESPRESSO|Quantum ESPRESSO]] |
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| + | |||
| + | * [[JUSTUS2/Software/SIESTA|SIESTA]] |
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* [[JUSTUS2/Software/Schrodinger|Schrodinger]] |
* [[JUSTUS2/Software/Schrodinger|Schrodinger]] |
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| + | |||
| + | * [[JUSTUS2/Software/Turbomole|Turbomole]] |
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* [[JUSTUS2/Software/VASP|VASP]] |
* [[JUSTUS2/Software/VASP|VASP]] |
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Latest revision as of 17:31, 29 February 2024
Contents
1 Environment Modules
Most software is provided as Modules.
Required reading to use: Environment Modules
2 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
3 Documentation
3.1 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)
3.2 Sometimes Additional Documentation in the Wiki
For some environment modules additional documentation is provided here.
