Search found 79 matches
- Tue Oct 10, 2023 5:14 pm
- Forum: Other
- Topic: Changing the identity of "First Available"
- Replies: 2
- Views: 3361
Changing the identity of "First Available"
How can one specify the compute priority in the WebMO queue? Currently (WebMO 23) the First available is an older, slower machine, with newer, faster machines lower on the queue list. I would rather define the queue in order of descending compute speed, if possible. Having users manually choose the ...
- Fri Sep 22, 2023 10:30 pm
- Forum: Job Options
- Topic: Gaussian job options: "Use Checkpoint File"
- Replies: 2
- Views: 7303
Re: Gaussian job options: "Use Checkpoint File"
OK, to do this, Calculate Force Constants needs to be set at "Once", and the previous job must be run with Save checkpoint file as "output.chk". Then WebMO can populate the Use Checkpoint File with a list of jobs with output.chk files. (If the job is imported, WebMO cannot find it. Also, even if you...
- Fri Sep 22, 2023 5:16 am
- Forum: Job Options
- Topic: Gaussian job options: "Use Checkpoint File"
- Replies: 2
- Views: 7303
Gaussian job options: "Use Checkpoint File"
The drop-down menu for this option on the Advanced tab shows only "None". I know I can manually add %Chk=mycheckpt.chk" and the options "geom=allcheck opt=readfc guess=read" to the Gaussian route section, but where should this mycheckpt.chk file be placed, and how does Gaussian or Webmo find it?
- Thu Aug 10, 2023 6:23 pm
- Forum: View Coordinate Scans
- Topic: size limitation on scan log files?
- Replies: 5
- Views: 2545
Re: size limitation on scan log files?
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 supp...
- Sun Aug 06, 2023 7:16 pm
- Forum: Feature Requests
- Topic: Make "Last 100" sticky
- Replies: 1
- Views: 45546
Make "Last 100" sticky
If the user has a large Inbox and a slow network, the "Show all" option in the WebMO Job Manager causes long waits until the whole list is displayed. Yes, I know: moving some jobs to folders reduces the size of the Inbox, however, "Show all" still delays the page display. It would be good if one cou...
- Thu Aug 03, 2023 3:42 am
- Forum: Computational Chemistry Exercises
- Topic: Viewing electrostatic potential and dipole moment vector
- Replies: 5
- Views: 66812
Re: Viewing electrostatic potential and dipole moment vector
The above web pages are no longer online. Contact jwkeller@alaska.edu for more information.
- Wed Jul 19, 2023 5:55 pm
- Forum: View Coordinate Scans
- Topic: size limitation on scan log files?
- Replies: 5
- Views: 2545
Re: size limitation on scan log files?
Here is the zipped log file.
- Tue Jul 18, 2023 5:36 pm
- Forum: View Coordinate Scans
- Topic: size limitation on scan log files?
- Replies: 5
- Views: 2545
Re: size limitation on scan log files?
also uploaded the archive to demo server 1298383.
- Tue Jul 18, 2023 5:32 pm
- Forum: View Coordinate Scans
- Topic: size limitation on scan log files?
- Replies: 5
- Views: 2545
- Mon Jul 17, 2023 10:50 pm
- Forum: View Coordinate Scans
- Topic: size limitation on scan log files?
- Replies: 5
- Views: 2545
size limitation on scan log files?
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, ...