NBO6 and ORCA 4.0.2

NBO6 and ORCA 4.0.2

Postby gjtanoury » Thu Jul 20, 2017 3:23 pm

Hi,
When running the test jobs (ch3.inp) for ORCA 4.0.2 with the latest version of NBO6, I get the following error:
NBRECVM: error reading from socket: Connection reset by peer

The ORCA job itself completes successfully.

Best regards,
Jerry
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Posts: 33
Joined: Thu Feb 14, 2013 7:04 am

Re: NBO6 and ORCA 4.0.2

Postby gjtanoury » Fri Jul 21, 2017 7:28 am

I missed a detail: need to complile NBO6 i4 integer length.

It is now outputing a 47 file, although there are no NBO results in the ORCA other than what is shown below (for the ch3.inp test).

Now starting NBO6....

*********************************** NBO 6.0 ***********************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
*************************** Jerry Tanoury (100114) ***************************
(c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System
on behalf of the Theoretical Chemistry Institute. All rights reserved.

Cite this program as:

NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed,
J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis,
and F. Weinhold (Theoretical Chemistry Institute, University
of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/

/NPA / : Natural Population Analysis
/NBO / : Natural Bond Orbital Analysis
/AONBO / : Checkpoint the AO to NBO transformation
/ARCHIVE/ : Write the archive file to lfn47

Job title: ORCA Job: ch3
Stopping NBO6...-------
TIMINGS
-------

Jerry
gjtanoury
 
Posts: 33
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Re: NBO6 and ORCA 4.0.2

Postby ericg » Fri Jul 21, 2017 3:50 pm

Jerry,

I just downloaded ORCA 4.0.1 (which I think you mean, rather than 4.0.2) and built NBO6 (27-Jun-2017, i4). I encountered no issues with the ch3.inp test case. Do you have the latest NBO distribution? I'm using the x86_64 distributions.

Eric
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Re: NBO6 and ORCA 4.0.2

Postby gjtanoury » Thu Jul 27, 2017 2:38 pm

Hi Eric,
I just got back to this. I forgot to set NBOBIN.

Thanks,
Jerry
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Posts: 33
Joined: Thu Feb 14, 2013 7:04 am


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