WebMO Support Forum

Yes, this can be done by adding a few lines to the run_xtb.cgi file. Contact jwkeller@alaska.edu if you want the details.

In the meantime, can we just force xtb to do "--opt vtight" on all optimizations, rather than "--opt" ?

For xTB jobs involving optimization, perhaps webmo could add a "Level" drop down box with the crude, sloppy loose lax normal tight vtight extreme options. As it stands now with WebMO 23 and xtb 6.7, if I try to specify one of the above on the Preview tab (i.e. --opt extreme ) WebMO overwrites that o...

OK this is fixed. All I had to do was set # firewall-cmd --permanent --new-service=http
ssh still just works inside google cloud, which is OK.

I can ping the ip address, but ssh gives "Permission denied (publickey,gssapi-keyex,gssapi-with-mic)" error.

On a google cloud instance of Rocky linux, I ran the sitc script with default settings. Logging into the instance via ssh (inside the google cloud), I can see the /home/webmo/public_html folder. Root, webmo, and the installation sudoer account passwords have been set. http service is enabled and act...

The WebMO Results page displays Loewdin atomic charges for ORCA molecular energy calculations, whereas Mulliken charges are displayed for Gaussian, Gamess, and NWChem molecular energy calculations. The Mulliken charges actually do appear in ORCA's output: they are just above the table with the Loewd...

ORCA 5 updates the output.log file as it carries out a geometry optimization. Therefore, it would be helpful if WebMO would parse those file changes and display them on the Results page (just like it does with Gaussian).

An additional "local" webmo installation is irrelevant: install webmo on the SLURM head node. Users connect directly to it, and the jobs are directed to SLURM as user "webmo".

I'm not understanding the batch queue manager (BQM) documentation for webmo 23 ent. Starting way back at the beginning... OK, so webmo is installed on a local server where I am the admin. And I can connect via ssh to a remote compute cluster running SLURM, and run gaussian jobs there under my accoun...