Search found 79 matches

by jwk
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 ...
by jwk
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...
by jwk
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?
by jwk
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...
by jwk
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...
by jwk
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.
by jwk
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.
archive17464.zip
(1.66 MiB) Downloaded 161 times
by jwk
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.
by jwk
Tue Jul 18, 2023 5:32 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 a link to the restricted .log file.

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