Error in reading NBOs in ORCA and missing nbo6/tests/orca

Error in reading NBOs in ORCA and missing nbo6/tests/orca

Postby jbond » Wed Sep 09, 2015 7:38 am

Hello, I seem to be having an issue with the NBO program. I have set environment and am able to generate a .47 file through orca, however I receive an error message which seems to come from the NBO program. The error message I receive is:
KINP: missing $END in $KINETIC; check input

despite this being in my .47 file.

My ORCA input file is:
! NBO
* xyz 0 1
O -4.71530966002613 1.51536988080797 0.01494964096063
H -3.75525501767376 1.49180419344360 -0.02476888206295
H -4.99173532230011 1.04567592574843 -0.77669075889768
*
which yields the correct result on a 64-bit linux system which I discovered on the ORCA forum.

I am using NBO 6.0 on Windows 10 (64-bit) and have also tried to run it on a Windows 7 (64-bit) machine.

Additionally, in my downloaded version (NBO 6.0 for Windows (x86)) nbo6/tests/orca does not exist.


Please could you offer some advice as to what I am doing wrong?

Thanks,
jbond
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby ericg » Wed Sep 09, 2015 4:11 pm

Is the $KINETIC datalist in your FILE47 terminated by a $END? For some reason NBO isn't finding $END.

I suspect that the Orca tests can be added to the Windows distribution. We'll check into this.

Eric
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby jbond » Thu Sep 10, 2015 7:13 am

Yes, $END terminates the $kinetic datalist. There isn't any form of spacing, but I have copied example files spacing and it still has the same error when I run it in gennbo.

Thanks,
jbond
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby ericg » Thu Sep 10, 2015 8:03 am

That's unusual. Does the same file work fine for Unix or Win7? We haven't tried Win10 yet.

Eric
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby jbond » Fri Sep 11, 2015 6:11 am

I also get the same error in Windows 7. I only have the windows binary version and am not too sure how I would go about using it with wine/linux.

Thanks,
jbond
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby ericg » Fri Sep 11, 2015 2:24 pm

Can you send a copy of FILE47 to me at glendening@indstate.edu? I'll try the calculation myself.

Thanks,

Eric
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby ericg » Fri Sep 11, 2015 7:31 pm

Orca writes the full matrix of integrals to $KINETIC rather than only the upper-triangular portion of the matrix. It also appears that $NUCLEAR is similarly "square" rather than triangular. Delete these two groups from FILE47 and you'll likely be OK. NBO rarely uses either group.

Also, when discarding $KINETIC and $NUCLEAR, ensure that there is no blank line at the end of FILE47. The FILE47 parser becomes confused by any blank lines at the end of the file. This will be fixed in our next release.

Perhaps you're using an older version of Orca, because I haven't heard about this issue recently (but seem to recall hearing something similar in the past).

Regards,

Eric
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby sdechert » Wed Jan 13, 2016 7:50 am

Same problem here, whenever I use ORCA 3.0.3 and the latest version of NBO 6 (Linux 64 Bit). It runs, however, flawlessly with an older version of NBO 6 (26-Oct-2013).

Regards,
Sebastian
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby HenriqueJunior » Wed Feb 03, 2016 5:29 am

Same here. I have installed NBO 6.0 for Linux (x86_64) Sun Jan 17 14:36:23 CST 2016 and tested it in Fedora 23 and Ubuntu 14.04.3 in ORCA 3.0.3 and in the older ORCA 3.0.0
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Re: Error in reading NBOs in ORCA and missing nbo6/tests/orc

Postby pamodeo » Sat Apr 30, 2016 4:58 am

Same error on CentOS 7, Linux x86_64, SMP, kernel: 3.10.0-327.13.1.el7.x86_64, NBO6 (last version, 64-bit) compiled with gfortran 4.8, ORCA 3.0.3:

ORCA Output File:
....
Error: error in reading NBOs

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! FATAL ERROR ENCOUNTERED !!!
!!! ----------------------- !!!
!!! I/O OPERATION FAILED !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

An error has occured in the SCF module
CALLING COMMAND: /usr/local/orca_3_0_3_linux_x86-64/orca_scf ch3nh2.gbw b
RETURN CODE : 16384
ABORTING THE RUN
ABORTING THE RUN

Regards,
Pietro
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