Difference between revisions of "Software skeleton-page"
m (R Barthel moved page bwHPC Wiki:Software skeleton-page to Software skeleton-page without leaving a redirect: Restore Software skeleton-page after being moved to bwHPC Wiki: Orca) |
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| − | <!--{| align="right" {{Table|width=40%}} --> |
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| − | {|{{Softwarebox}} |
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| + | ! Description !! Content |
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| − | ! colspan="2" style="text-align:center" | Name |
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| module load |
| module load |
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| − | | category/name |
+ | | category/name (e.g. chem/orca/('version')) |
| − | <!-- Neben CIS auch bereits über Kategorien abgedeckt |
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| Availability |
| Availability |
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| − | | [[bwUniCluster]] |
+ | | [[bwUniCluster]] | [[bwForCluster Theochem]] |
| + | <!-- | [[bwUniCluster]] [[bwForCluster ENM]], [[bwForCluster MLS/WISO]], [[bwForCluster Theochem]], [[bwForCluster BinAC]] --> |
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| − | --> |
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| License |
| License |
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| + | | Link to SW-license-page, GPL ... |
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| − | | e.g. GPL |
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|Citing |
|Citing |
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| + | | [https://orcaforum.cec.mpg.de/OrcaManual.pdf As described in the manual] |
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| Links |
| Links |
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| − | | [https://some.homepage.edu Homepage]; [ |
+ | | [https://some.homepage.edu SW-Homepage] | [hppps://some.otherpage.TLD] |
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| Graphical Interface |
| Graphical Interface |
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| − | | No |
+ | | No | Yes <!-- Yes could link to some x11-forwarding/vnc instructions --> |
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| Included in module |
| Included in module |
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| + | | catetgory/module/name-dependance | some/more/modules-here |
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| − | | <!-- mention if there is more than one software in the module, i.e. icc, ifort and debugger --> |
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| + | <!-- e.g.: mpi/openmpi/1.6.5-gnu-4.8 |
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| + | mention if there is more than one software in the module, i.e. icc, ifort and debugger --> |
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Revision as of 12:32, 23 November 2015
| Description | Content |
|---|---|
| module load | category/name (e.g. chem/orca/('version')) |
| Availability | bwUniCluster | bwForCluster Theochem |
| License | Link to SW-license-page, GPL ... |
| Citing | As described in the manual |
| Links | SW-Homepage | [hppps://some.otherpage.TLD] |
| Graphical Interface | No | Yes |
| Included in module | catetgory/module/name-dependance | some/more/modules-here |
Contents
1 Description
Softwarename is used for worbeling the worbels. It makes use of advanced flubberdiflaps .
This paragraph should give a short description of what the software does and should enable potential new users to decide if this is the software that might help them with their project.
2 Versions and Availability
A current list of the versions available on the bwUniCluster and bwForClusters can be obtained from the Cluster Information System: CIS Information on Softwarename
On the command line interface of any bwHPC cluster, a list of the available i versions using
$ module avail category/softwarename
3 License
Anything specific to the licensing model goes here. If the Program is GPL or one of the over very common free software licenses, you can probably remove this section. Things that should be mentioned here (if they apply) - does the software use a license server - if yes, how many concurrent licenses can we use - are there other restrictions on the license (most proprietary software run on Universitiescan only be used for non-commercial research or teaching purposes) - Do any other restrictions apply
4 Usage
4.1 Loading the module
You can load the default version of software name with the command
$ module load category/softwarename
The module will try to load modules it needs to function (e.g. compiler/intel). If loading the module fails, check if you have already loaded one of those modules, but not in the version needed for software name. If you wish to load a specific (older) version, you can do so using e.g.
$ module load category/softwarename/0.0.0
to load the version 0.0.0.
4.2 Program Binaries
4.3 Disk Usage
Scratch files are written to the current directory by default. Please change to a local directory before starting your calculations. For example
$ mkdir -p /tmp/$USER/job_sub_dir $ cd /tmp/$USER/job_sub_dir
In case of multi-node parallel jobs, you might need to create the directory on all nodes used.
5 Examples
You can copy a simple interactive example to your home directory and run it, using:
$ mkdir ~/SOFTWARENAME-examples/ $ cp -r $SOFTWARENAME_EXA_DIR/ ~/SOFTWARENAME-examples/ $ cd ~/SOFTWARENAME-examples/ $ blabla
6 Version-Specific Information
For information specific to a single version, see the information available via the module system with the command
$ module help category/softwarename
