size limitation on scan log files?

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jwk
Posts: 79
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

size limitation on scan log files?

Post by jwk »

In a recent installation of WebMO 23.0.016e, I open a Gaussian 16 coordinate scan WebMO job that produced a .log file of 6.5 MB size. Attempting to view this "raw output" shows a portion of the log file, and a button labeled "Show all (4883/6363 kB)". Clicking that shows the complete log file. Now, on the Coordinate Scan graph, nothing happens when individual points are selected, or when the Animate icon is selected. Same behavior with Chrome, Firefox, or Edge browsers. Smaller Gaussian scan log files animate correctly in WebMO. GaussViewW 5 animates the 6.5 MB scan log file correctly.

schmidt
Posts: 84
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: size limitation on scan log files?

Post by schmidt »

There should be no size limit. Most likely, there is just a parsing error (often due to unusual Gaussian formatting) somewhere in there. If you post an original output file, I can easily take a look.

jwk
Posts: 79
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: size limitation on scan log files?

Post by jwk »

Here is a link to the restricted .log file.

https://drive.google.com/file/d/1lklNE- ... sp=sharing

jwk
Posts: 79
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: size limitation on scan log files?

Post by jwk »

also uploaded the archive to demo server 1298383.

jwk
Posts: 79
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: size limitation on scan log files?

Post by jwk »

Here is the zipped log file.
archive17464.zip
(1.66 MiB) Downloaded 265 times

jwk
Posts: 79
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: size limitation on scan log files?

Post by jwk »

There is no bug in WebMO parsing. The problem with this coordinate scan is that two "nosymmetry" options are entered in the route section. That results in the geometries being printed in the standard orientation, not the input orientation. This error, which was pointed out by Gaussian technical support, sometimes occurs if one checks "disable symmetry" when restarting a job that already had one "nosymmetry" option in the route section. I will be more careful in the future.

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