WebMO - Computational chemistry on the WWW
Recent news

WebMO 13.1 is now available for free download!

WebMO 13.1 Pro and Enterprise have a variety of additional features and is available for purchase.

WebMO can now build bulk, periodic (1D, 2D, 3D) materials. Periodic calculations are supported in Gaussian, PWSCF, and VASP!

March 31, 2020

NBO6 and G09 rev D.01 Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » WebMO Installation » Other » NBO6 and G09 rev D.01 « Previous Next »

Author Message
John Keller
Unregistered guest
Posted on Sunday, November 24, 2013 - 6:26 pm:   

Rev D of g09 is becoming better integrated with NBO6. I can run a g09-nbo6 job manually on the compute node logged on as the webmo user ("user5") after adding the nbo6 executable directory to the PATH environment variable, "export PATH=$PATH:/usr/local/nbo6/bin" )

But how does one modify WebMO script(s) to run NBO6? Of course I would need to modify the .com file in the WebMO input page using a POP=nbo6 statement, and specify "node5" for the calculation.
The NBO installation directions say:
"Ensure that the path to gaunbo6 is included in the path environment variable. This is perhaps best done in the script used to execute G09 calculations.
set path = ( /usr/local/nbo6/bin $path ) "

- The NBO6 binary is installed in /usr/local/nbo6 of the compute node "node5".
- The webmo user is "user5".

The job fails in WebMO with the log file saying "sh: gaunbo6: command not found"
JR Schmidt
Username: Schmidt

Post Number: 372
Registered: 11-2006
Posted on Sunday, November 24, 2013 - 9:13 pm:   

You should be able to append the path to NBO6 to the path statement in run_gaussian.cgi:

$ENV{'PATH'} = $ENV{'PATH'}.":".$ENV{'GAUSS_EXEDIR'} : "/path/to/nbo6";

You will need to delete/re-add any remote servers, or update this script on all remote servers as well!
John Keller
Unregistered guest
Posted on Monday, November 25, 2013 - 2:29 am:   

I am running this on one remote server only. So I am editing run_gaussian.cgi on that machine. Without deleting/adding it with the main webmo admin account. The run_gaussian.cgi script was edited at line 58 as follows:

$ENV{'PATH'} = $ENV{'PATH'}.":".$ENV{'GAUSS_EXEDIR'} : "/usr/local/nbo6/bin";

No luck. The log file shows:

syntax error at /home/antec/webmo/run_gaussian.cgi line 58, near "} :"
Execution of /home/antec/webmo/run_gaussian.cgi aborted due to compilation errors.
JR Schmidt
Username: Schmidt

Post Number: 373
Registered: 11-2006
Posted on Monday, November 25, 2013 - 11:17 am:   

Sorry, that should be:

$ENV{'PATH'} = $ENV{'PATH'}.":".$ENV{'GAUSS_EXEDIR'} .":/usr/local/nbo6/bin";

Add Your Message Here
Username: Posting Information:
This is a public posting area. Enter your username and password if you have an account. Otherwise, enter your full name as your username and leave the password blank. Your e-mail address is optional.
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message

Topics | Last Day | Last Week | Tree View | Search | Help/Instructions | Program Credits Administration