Difference between revisions of "AIMAll 2016"
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== Using AIMAll == | == Using AIMAll == | ||
=== AIMAll with Graphical User Interface (GUI) === | |||
Although the installed AIMAll version on our cluster is pre-compiled on and for Linux, the softwares binaries (located at <tt>$EBROOTAIMALL/bin</tt> ) end with <tt>.exe</tt> suffixes. | Although the installed AIMAll version on our cluster is pre-compiled on and for Linux, the softwares binaries (located at <tt>$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>) | 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>) | ||
===AIMAll with Command Line Interface (CLI) === | |||
To find out on how to use AIMAll only with the command line, you can type in <tt>aimqb.ish -nogui -help</tt> after loading the module to print out a help text to get you started: | To find out on how to use AIMAll only with the command line, you can type in <tt>aimqb.ish -nogui -help</tt> after loading the module to print out a help text to get you started: | ||
Latest revision as of 13:00, 14 February 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 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!
Using AIMAll
AIMAll with Graphical User Interface (GUI)
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)
AIMAll with Command Line Interface (CLI)
To find out on how to use AIMAll only with the command line, you can type in aimqb.ish -nogui -help after loading the module to print out a help text to get you started:
$ aimqb.ish -nogui -help
AIMAll Professional license check succeeded.
AIMAll Professional features will be available.
AIMQB (Version 19.10.12, Professional)
Copyright (c) 1997-2019 by Todd A. Keith
AIMQB is a component of the AIMAll package ( http://aim.tkgristmill.com )
Licensed To: University of Oldenburg, Prof. Thomas Mueller
Command-line Usage: aimqb [options] [wfxfile | wfnfile | fchkfile]
options:
[-bim=auto/proaim/promega/promega1/promega5] (default is -bim=auto)
[-iasmesh=sparse/medium/fine/veryfine/superfine] (default is -iasmesh=fine)
[-capture=auto/basic/extended] (default is -capture=auto)
[-boaq=auto/auto_gs2/auto_gs4/
gs1/gs2/gs3/gs4/gs5/gs6/gs7/gs8/gs9/gs10/gs15/
gs20/gs25/gs30/gs35/gs40/gs45/gs50/gs55/gs60/
leb23/leb25/leb27/leb29/leb31/leb32] (default is -boaq=auto)
[-ehren=0/1/2] (default is -ehren=0)
[-feynman=false/true] (default is -feynman=false)
[-iasprops=false/true] (default is -iasprops=true)
[-magprops=none/igaim/csgtb/giao] (default is -magprops=none)
[-source=false/true] (default is -source=false)
[-iaswrite=false/true] (default is -iaswrite=false)
[-atidsprops=no/0.001/all] (default is -atidsprops=0.001)
[-encomp=0/1/2/3/4] (default is -encomp=1)
[-warn=false/true] (default is -warn=true)
[-scp=false/true/some] (default is -scp=some)
[-delmog=false/true] (default is -delmog=true)
[-skipint=false/true] (default is -skipint=false)
[-f2w=wfx/wfn] (default is -f2w=wfx)
[-f2wonly=false/true] (default is -f2wonly=false)
[-atoms=all] [-atoms=all_...] [-atoms=...] (default is -atoms=all)
[-mir=auto/10.0/12.0/13.5/etc.] (default is -mir=auto)
[-cpconn=moderate/complex/simple/basic] (default is -cpconn=moderate)
[-intveeaa=old/new] (default is -intveeaa=new)
[-atlaprhocps=false/true] (default is -atlaprhocps=false)
[-wsp=false/true] (default is -wsp=true)
[-nproc=1/2/3/etc.] (default is -nproc=1)
[-naat=1/2/3/etc.] (default is -naat=1)
[-shm_lmax=-1/0/1/2/etc.] (default is -shm_lmax=5)
[-maxmem=800/1200/1800/2400/etc.] (default is -maxmem=800 for 32-bit)
(default is -maxmem=2400 for 64-bit)
[-verifyw=yes/no/only] (default is -verifyw=yes)
[-saw=false/true] (default is -saw=false)
[-autonnacps=false/true] (default is -autonnacps=true)
[-help]
[-console]
[-newconsole]
[-run]
[-nogui]
Documentation
The full documentation can be found here.
