TURBOMOLE Users Forum

TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: wwwups on June 21, 2007, 03:06:52 PM

Title: rgf not found: Geometry optimization
Post by: wwwups on June 21, 2007, 03:06:52 PM

hi,
I am trying to optimize the ground state of a 24 atom cluster using Turbomole. I used tmoleX as the front end to set up my calculation. Single point energy calculations seem to run ok (even excitation energies are ok). When I try to do a geometry optimization (either for the ground/excited states), I get a dialog box saying
"which: no rgf found in (path)". The message.outptut file in my job directory says
"convgrep will be taken out of the TURBODIR directory
program rgf not found"

I am running Turbomole v5.9.1 on linux.
Can anyone tell me if it is a problem with the GUI (tmoleX) or with the installation itself ?

Thanks

Title: Re: rgf not found: Geometry optimization
Post by: uwe on June 21, 2007, 04:06:15 PM

Gee, you are right!!

The problem is that the script that does the geometry optimization really stops if it does not find the rgf binary (which itself is not used any more, so it is not part of tmoleX). There is a script that will be found if you have installed Turbomole also for the default command line usage, but for tmoleX-only users the PATH is not set correctly.

I have just tested the installation of tmoleX from scratch, and it turns out that the jobex script has to be modified:

• edit the file /your-tmoleX-installation-path/tmoleX/TURBOMOLE/scripts/jobex
  
  
  The beginning of the jobex scripts looks like:
  
  #!/bin/sh
  #
  # CVS #####################################################################
  # $Id: jobex,v 1.50.2.2 2007/04/02 13:14:44 uwe Exp $
  # $Name: V5-9-1 $
  #
  # CVS #####################################################################
  
  umask 002
  
  ########################################################################
  #                                                                      #
  #                              JOBEX                                   #
  #                                                                      #
  #          GENERAL SHELL-SCRIPT FOR GEOMETRY OPTIMIZATION IN           #
  #                         T U R B O M O L E                            #
  #                                                                      #
  #                                                                      #
  ########################################################################
  
  
  Please, simply add one line after the umask statement:
  
  # $Name: V5-9-1 $
  #
  # CVS #####################################################################
  
  umask 002
  
  export PATH=$TURBODIR/scripts:$PATH
  
  ########################################################################
  #                                                                      #
  #                              JOBEX                                   #
  
  
  
  

Sorry for that bug - I hope that it works better now.

Uwe

Title: Re: rgf not found: Geometry optimization
Post by: wwwups on June 22, 2007, 02:51:26 AM

Uwe,
Thanks for the fix. Requested our sysadmin to make the change. Is it possible to use TmoleX input files to setup a parallel turbomole run ? (I am a newbie and setting up all the files manually seems too daunting. While I appreciate that TmoleX takes care of most of this task, I cannot quit TmoleX during a run, otherwise it seems to be terminated. Is it possible to say, start TmoleX, set up the calculation, quit it  and submit the job to a PBS using a script ? ) I am sorry if this is already mentioned somewhere in the manual.
Thanks
Pradeep