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NBO6 and G09 rev D.01 Log Out | Topics | Search
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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
Moderator
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
Moderator
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";

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