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Problem with PCGAMESS Log Out | Topics | Search
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Marcel Torok
Unregistered guest
Posted on Monday, October 01, 2007 - 4:31 am:   

Hi, I installed new version (8.0.009) of WebMO together with new PCGamess 7.1 and I have troubles with "failed" jobs during geometry optimization. It ends with "failed" status even the raw output tells that job terminated normally and everything seems OK. Single point calculations are OK.

Thank you

Marcel Torok
JR Schmidt
Username: Schmidt

Post Number: 26
Registered: 11-2006
Posted on Monday, October 01, 2007 - 3:08 pm:   

In this case, WebMO is behaving as designed. The geometry optimization did not converge to a stationary point (the output file contains the message '***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****'). This is also reflected when you mouse-over the 'failed' job status message in the job manager.

You can either re-run the job, increasing the maximum number of iterations in the optimization, or 'restart' the job from the job manager. The latter option will restart the job from the last step of the current optimization, and it should hopefully converge on the next set of iterations.
Posted on Thursday, May 15, 2008 - 8:35 am:   

Why does this successfull PC-Gamess optimization calculation result in a failed job?
OUTPUT.LOG (83.5 k)
JR Schmidt
Username: Schmidt

Post Number: 40
Registered: 11-2006
Posted on Thursday, May 15, 2008 - 9:24 am:   

In 'run_pcgamess.cgi' please change the line:
waitpid($gamess_pid, 0)
waitpid($pcgamess_pid, 0).

Alternative you may update to WebMO version 8.0.012.
Posted on Thursday, May 15, 2008 - 9:34 am:   

Now it works and gives a complete! Many thanks for your very fast support!
Posted on Tuesday, October 21, 2008 - 5:28 am:   

After an upgrade to the new Version of PC-Gamess/Firefly again PC-Gamess optimization calculation results in a failed job? This time waitpid is set correct. Any suggestion?
Thanks in advance!
126 - Output.txt (97.9 k)
JR Schmidt
Username: Schmidt

Post Number: 51
Registered: 11-2006
Posted on Tuesday, October 21, 2008 - 9:22 am:   

Thank you for reporting this. The new version of PC-GAMESS evidently makes so small changes in how it reports the GAMESS version and how it marks a successful job. I tweaked the parsing to reflect this.

I will release an updated version of WebMO this weekend with this and so other small updates. If you cannot wait that long, send me an email.

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