Difference between revisions of "JUSTUS2/Software"
< JUSTUS2
K Siegmund (talk | contribs) |
K Siegmund (talk | contribs) (→Available Software) |
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* 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> |
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− | * On the cluster: <code>module avail</code> |
+ | * On the cluster: <code>module avail</code>[[Environment_Modules#module_help|(→module avail)]] |
* Software in Containers :Instructions for loading software in containers: [[JUSTUS2/Software/Singularity|Singularity]] |
* Software in Containers :Instructions for loading software in containers: [[JUSTUS2/Software/Singularity|Singularity]] |
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== Documentation == |
== Documentation == |
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=== Main Documentation on The Cluster === |
=== Main Documentation on The Cluster === |
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− | Documentation for environment modules available on the cluster |
+ | Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"): |
− | * with command <code>module help</code> |
+ | * with command <code>module help chem/softname</code> [[Environment_Modules#module_help|(→module help)]] |
− | * examples in <code>$SOFTNAME_EXA_DIR</code> |
+ | * examples in <code>$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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− | {| 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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− | --> |
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− | === Documentation in the Wiki === |
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For some environment modules additional documentation is provided here. |
For some environment modules additional documentation is provided here. |
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* [[JUSTUS2/Software/NAMD|NAMD]] |
* [[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]] |
* [[JUSTUS2/Software/SIESTA|SIESTA]] |
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.