Hprc banner tamu.png

Difference between revisions of "SW:Molden"

From TAMU HPRC
Jump to: navigation, search
(Running Molden on Terra)
Line 23: Line 23:
 
To find detailed information about a specific "Molden" package (including how to load the modules) on Grace:
 
To find detailed information about a specific "Molden" package (including how to load the modules) on Grace:
 
  [ netID@cluster ~]$ '''ml spider Molden/5.8'''
 
  [ netID@cluster ~]$ '''ml spider Molden/5.8'''
To load the dependent modules as instructed before "Molden/5.8" module is available to load:
+
To load the dependent modules before "Molden/5.8" module is available to load:
 
   [ netID@cluster ~]$ '''ml iccifort/2020.4.304  impi/2019.9.304'''
 
   [ netID@cluster ~]$ '''ml iccifort/2020.4.304  impi/2019.9.304'''
 +
To load the specific "Molden" package:
 +
  [ netID@cluster ~]$ '''ml Molden/5.8'''
 
To launch Molden:
 
To launch Molden:
 
   [ netID@cluster ~]$ '''molden'''
 
   [ netID@cluster ~]$ '''molden'''
  
 
[[Category:Software]]
 
[[Category:Software]]

Revision as of 13:23, 6 May 2021

Molden

Description

Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESS-US, and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac
Homepage: https://www3.cmbi.umcn.nl/molden/

Access

There are a variety of Molden modules supported on Terra and Grace.
To purge unnecessary modules before getting started:

 [ netID@cluster ~]$ ml purge

Running Molden on Terra

To search a Molden module on Terra:

[ netID@cluster ~]$ ml spider molden

To load a specific "Molden" package:

[ netID@cluster ~]$ ml Molden/5.7-intel-2017b

or

[ netID@cluster ~]$ Molden/5.8-foss-2018a

Running Molden on Grace

To search a Molden module on Grace:

[ netID@cluster ~]$ mla molden

To find detailed information about a specific "Molden" package (including how to load the modules) on Grace:

[ netID@cluster ~]$ ml spider Molden/5.8

To load the dependent modules before "Molden/5.8" module is available to load:

 [ netID@cluster ~]$ ml iccifort/2020.4.304  impi/2019.9.304

To load the specific "Molden" package:

 [ netID@cluster ~]$ ml Molden/5.8

To launch Molden:

 [ netID@cluster ~]$ molden