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size limitation on scan log files?
Posted: Mon Jul 17, 2023 10:50 pm
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.
Re: size limitation on scan log files?
Posted: Tue Jul 18, 2023 1:20 pm
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.
Re: size limitation on scan log files?
Posted: Tue Jul 18, 2023 5:32 pm
by jwk
Re: size limitation on scan log files?
Posted: Tue Jul 18, 2023 5:36 pm
by jwk
also uploaded the archive to demo server 1298383.
Re: size limitation on scan log files?
Posted: Wed Jul 19, 2023 5:55 pm
by jwk
Here is the zipped log file.
Re: size limitation on scan log files?
Posted: Thu Aug 10, 2023 6:23 pm
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.