AIMAll 2016

From HPC users
Revision as of 14:00, 14 February 2022 by Schwietzer (talk | contribs) (→‎Using AIMAll)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigationJump to search


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 ( )

Licensed To:  University of Oldenburg, Prof. Thomas Mueller

Command-line Usage:  aimqb [options] [wfxfile | wfnfile | fchkfile]

      [-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)
             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)


The full documentation can be found here.