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Thread: Problem with Gaussian Calculation - Program terminating with error

  1. #1 Problem with Gaussian Calculation - Program terminating with error 
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    I am trying to run a Gaussian calculation for TD-DFT of a complex with 55 atoms. Its optimization is done and we are proceeding for TD-DFT. But, after running for 17-18 hrs the program terminates with error stating "set minimum memory %=45 MW". We have tried several times with 55 MW, 65 MW, 95MW and alternatively 250MB?
    How to correct the problem.


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  3. #2  
    Bullshit Intolerant PhDemon's Avatar
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    I have never really used Gaussian much (i.e. I've used it once - I'm an experimentalist, I had collaborators who did these calculations for my last paper so I may be talking rubbish), the only thing I can suggest is to increase the "pvmem" value in your run script as well as increaing %mem. If that doesn't work I don't know. Sorry.


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    Quote Originally Posted by PhDemon View Post
    I have never really used Gaussian much (i.e. I've used it once - I'm an experimentalist, I had collaborators who did these calculations for my last paper so I may be talking rubbish), the only thing I can suggest is to increase the "pvmem" value in your run script as well as increaing %mem. If that doesn't work I don't know. Sorry.
    Your answer looks hopeful, but I do not know where to manipulate the "pvmem" value. Do you know where it can be done??
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  5. #4  
    Bullshit Intolerant PhDemon's Avatar
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    From what I remember (but my memory is a bit hazy on the details) it is in the "script file", i.e the file where you tell the computer the input filename etc.

    I've just done a quick search to refresh my memory and found this example of a "script file" which looks like what I remember:

    Script file for Gaussian 09 serial jobs — Norwegian High Performance Computing

    Also there may be something here:Technical Support that helps.

    If all else fails use the email address in the second link (help@gaussian.com) to get in touch with guys who will be able to help you.
    Last edited by PhDemon; December 7th, 2013 at 06:14 AM.
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  6. #5 Giving the Gaussian calculation job. 
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    I am relatively new to the Gaussian program. We give the calculation by input file using vi filename.com and then pasting the code, then saving and then starting the calculation by qg09 filename.com This way we do not get the Script mode, which is I think is for computation servers running Linux. Is it so??
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  7. #6  
    Bullshit Intolerant PhDemon's Avatar
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    Could be, I'm no expert either but we ran it in Linux on a central server. I guess my response wasn't too helpful then. maybe you'd be better emailing the support guys I gave you the address for. I hope you get to the bottom of it and solve the problem.
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  8. #7  
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    Well we also have separate Linux running servers and I'll try running my calculations there. Thanks for the help.
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  9. #8  
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    Finally, succeeded in running the calculation and it terminated without any errors.
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