Questions about NBO6 Windows version

Questions about NBO6 Windows version

Postby thechronosphere » Wed Dec 03, 2014 9:40 pm

Hello,
I am new to this forum and NBO in general and I've got two questions about the Windows version of NBO 6. I'll be thankful if I can get answers to them.

Question 1:
When I use the .47 test file given for the program (for methylamine), I can run NBOSearch and from there I can ask for STERIC or NRT analyses (or any other module of the program) without having any problems.
When I obtain .47 files for my molecules of interest, and run NBORun to obtain .nbo files and then try to use NBOSearch with these files, I get an error message and the program shuts down.
This is the error message that I'm getting:
"Intel(r) Visual Fortran run-time error
forrtl severe: (172) Program Exception - exception code = 0 x 8 (8)"
then it the following error message box it says:
"Program terminated with exit code 1"

What should I do to be able to use the features of NBOSearch for these molecules?

Question 2:

For some molecules, if I try to write the keyword STERIC in .47 file and run NBORun, I get either this error

"DIPINP: EOF found reading $DIPOLE"

or this error

" NLMO: OWSO failed"

and as expected, there is no NLMO and STERIC analysis in the output due to these failures. I created the.47 files in G09.

Thanks for any answers/help.
thechronosphere
 
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Re: Questions about NBO6 Windows version

Postby ericg » Thu Dec 04, 2014 12:30 pm

I suspect that all of these issues arise from FILE47s that are somehow corrupt. This would likely cause the NBOPro failure that you describe in Question 1 and is almost certainly the problem that leads to the DIPINP error of Question 2.

Can you send me (glendening@indstate.edu) a copy of a FILE47 that fails for you?

Eric
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Re: Questions about NBO6 Windows version

Postby thechronosphere » Thu Dec 04, 2014 6:39 pm

ericg wrote:I suspect that all of these issues arise from FILE47s that are somehow corrupt. This would likely cause the NBOPro failure that you describe in Question 1 and is almost certainly the problem that leads to the DIPINP error of Question 2.

Can you send me (glendening@indstate.edu) a copy of a FILE47 that fails for you?

Eric


Thanks for your response,

I have sent an e-mail to you with some .47 files where I'm seeing these errors. I also agree with you about the probability of the corruption in .47 files but I don't know what I might be doing wrong about this.
I am running my G09 calculations in Linux environment and I transfer .47 files to Windows via WinSCP, maybe I'm doing something wrong unconsciously during this transfer but I don't know what exactly since there are molecules for which I can successfully obtain results for STERIC.
Based on my experience, I avoid editing .47 files in windows, I rather prefer doing that in Linux environment since I have seen that such an action might render .47 files somehow unreadable for NBO6.

Alper,
thechronosphere
 
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Re: Questions about NBO6 Windows version

Postby ericg » Mon Dec 08, 2014 4:09 pm

Alper,

The "end-of-file (EOF) found reading..." error arises because your FILE47s have somehow been truncated. Ensure that "$END" appears on the last line of FILE47. If it's not there, you've lost part of FILE47. Perhaps Gaussian (or the NBO 3.1 you're using in Gaussian) isn't terminating appropriately so that the FILE47 buffer isn't flushed.

The "NLMO: OWSO failed" error probably results from issues with LAPACK in the NBO6W distribution. Another user reported the same problem with the Windows version several weeks ago. We found that disabling LAPACK prevented the failure. Download and install the current NBO6W distribution (for which LAPACK is disabled), and try again. I'd bet this error goes away.

It's not clear yet what the issue is with NBOSearch. We're checking into it.

Eric
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Re: Questions about NBO6 Windows version

Postby thechronosphere » Mon Dec 15, 2014 10:17 am

Thank you very much for the response.

I haven't been able to find the reasons for the truncations in FILE47, I am still searching for a solution.
I will download the current NBO6W distribution for other problems.

Regards,
Alper.
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