Software skeleton-page: Difference between revisions

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{| class="wikitable"
<!--{| align="right" {{Table|width=40%}} -->
{|{{Softwarebox}}
|-
|-
! Description !! Content
! colspan="2" style="text-align:center" | Name
|-
|-
| module load
| module load
| category/name
| category/name (e.g. chem/orca/('version'))
<!-- Neben CIS auch bereits über Kategorien abgedeckt
|-
|-
| Availability
| Availability
| [[bwUniCluster]] [[bwForCluster ENM]], [[bwForCluster MLS/WISO]], [[bwForCluster Theochem]], [[bwForCluster BinAC]]
| [[bwUniCluster]] &#124; [[bwForCluster Theochem]]
<!-- | [[bwUniCluster]] [[bwForCluster ENM]], [[bwForCluster MLS/WISO]], [[bwForCluster Theochem]], [[bwForCluster BinAC]] -->
-->
|-
|-
| License
| License
| Link to SW-license-page, GPL ...
| e.g. GPL
|-
|-
|Citing
|Citing
| [https://orcaforum.cec.mpg.de/OrcaManual.pdf As described in the manual]
|
|-
|-
| Links
| Links
| [https://some.homepage.edu Homepage]; [https://some.other.page.edu Documentation]
| [https://some.homepage.edu SW-Homepage] &#124; [hppps://some.otherpage.TLD]
|
|-
|-
| Graphical Interface
| Graphical Interface
| No (Yes) <!-- Yes could link to some x11-forwarding/vnc instructions -->
| No &#124; Yes <!-- Yes could link to some x11-forwarding/vnc instructions -->
|-
|-
| Included in module
| Included in module
| catetgory/module/name-dependance &#124 some/more/modules-here
| <!-- mention if there is more than one software in the module, i.e. icc, ifort and debugger -->
<!-- e.g.: mpi/openmpi/1.6.5-gnu-4.8
mention if there is more than one software in the module, i.e. icc, ifort and debugger -->
|}
|}



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 &#124 some/more/modules-here

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.

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


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

Usage

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.

Program Binaries

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.

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


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