Difference between revisions of "AIMAll 2016"
Schwietzer (talk | contribs) |
Schwietzer (talk | contribs) |
||
| Line 1: | Line 1: | ||
== Introduction ==AIMAll is a software package for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems - starting from molecular wavefunction data. [http://aim.tkgristmill.com/readme.html <sup>1</sup>] | |||
== Installed version(s) == | |||
The following versions are installed and currently available... <br/> | |||
... on environment ''hpc-env/8.3'': | |||
*'''AIMAll/19.10.12'''-intel-2019b-linux_64bit | |||
== Loading / Using AIMAll == | |||
To load the desired version of the module, use the ''module load'' command, e.g. | |||
module load hpc-env/8.3 | |||
module load AIMAll | |||
Always remember: this commands are case sensitive! | |||
Although the installed AIMAll version on our cluster is pre-compiled on and for Linux, the softwares binaries (located at <tt>$EBROOTAIMALL/bin</tt> ) end with <tt>.exe</tt> suffixes. | |||
To start the AIMAll GUI, type in <tt>aimstudio.ish</tt> or <tt>aimstudio.exe</tt> after loading the software module. Please note, that as with all GUI-based applications on our cluster, this only works with an X11 connection enabled (on Linux shells <tt>ssh -X</tt> or <tt>ssh -Y</tt>) | |||
== Documentation == | |||
The full documentation can be found [http://aim.tkgristmill.com/readme.html here]. | |||
Revision as of 17:44, 31 January 2022
== Introduction ==AIMAll is a software package for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems - starting from molecular wavefunction data. 1
Installed version(s)
The following versions are installed and currently available...
... on environment hpc-env/8.3:
- AIMAll/19.10.12-intel-2019b-linux_64bit
Loading / Using AIMAll
To load the desired version of the module, use the module load command, e.g.
module load hpc-env/8.3 module load AIMAll
Always remember: this commands are case sensitive!
Although the installed AIMAll version on our cluster is pre-compiled on and for Linux, the softwares binaries (located at $EBROOTAIMALL/bin ) end with .exe suffixes.
To start the AIMAll GUI, type in aimstudio.ish or aimstudio.exe after loading the software module. Please note, that as with all GUI-based applications on our cluster, this only works with an X11 connection enabled (on Linux shells ssh -X or ssh -Y)
Documentation
The full documentation can be found here.
