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August 17, 2019

Trouble with IRC calculation Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » Other » Trouble with IRC calculation « Previous Next »

Author Message
Kent Davis
Unregistered guest
Posted on Wednesday, February 24, 2010 - 6:00 pm:   

I'm running into a problem with IRC calculations with WebMO and gamess. Gamess works fine for the calculations from the command line but WebMO IRC jobs quit after setting up the job and listing the job parameters with a message that
YOU MUST ASSIGN GENERIC NAME TRAJECT WITH A SETENV.
I have successfully done IRC calcs in the past on this machine with WebMO but all attempts now fail. Any thoughts on where I should look to fix this would be appreciated.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 145
Registered: 11-2006
Posted on Thursday, February 25, 2010 - 4:45 pm:   

This appears to be a new GAMESS variable. Simply add the line:
$ENV{'TRAJECT'} = $output_file.".trj";
to run_gamess.cgi, near the similar lines.
Gary Washington
Unregistered guest
Posted on Thursday, April 16, 2015 - 11:09 am:   

I am running IRC calculation using openmopac in webmo and I see the documentation says that it is possible to animate the reaction path. I would like to know how to get webmo to show the IRC result as an animated path.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 455
Registered: 11-2006
Posted on Thursday, April 16, 2015 - 6:18 pm:   

Gary,

Can you send me an output file from the job (schmidt@webmo.net)? Recent versions of MOPAC have started output less data, and thus such an animation may not be possible. But I'll take a look.

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