Search found 79 matches
- Thu Apr 11, 2024 6:05 pm
- Forum: Feature Requests
- Topic: xtb vtight option?
- Replies: 3
- Views: 959
Re: xtb vtight option?
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.
- Thu Apr 11, 2024 1:18 am
- Forum: Feature Requests
- Topic: xtb vtight option?
- Replies: 3
- Views: 959
Re: xtb vtight option?
In the meantime, can we just force xtb to do "--opt vtight" on all optimizations, rather than "--opt" ?
- Wed Apr 10, 2024 5:34 pm
- Forum: Feature Requests
- Topic: xtb vtight option?
- Replies: 3
- Views: 959
xtb vtight option?
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...
- Fri Apr 05, 2024 7:26 am
- Forum: WebMO Installation on the Cloud
- Topic: cannot open google cloud webmo
- Replies: 2
- Views: 884
Re: cannot open google cloud webmo
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.
ssh still just works inside google cloud, which is OK.
- Thu Apr 04, 2024 11:22 pm
- Forum: WebMO Installation on the Cloud
- Topic: cannot open google cloud webmo
- Replies: 2
- Views: 884
Re: cannot open google cloud webmo
I can ping the ip address, but ssh gives "Permission denied (publickey,gssapi-keyex,gssapi-with-mic)" error.
- Thu Apr 04, 2024 10:00 pm
- Forum: WebMO Installation on the Cloud
- Topic: cannot open google cloud webmo
- Replies: 2
- Views: 884
cannot open google cloud webmo
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...
- Sat Mar 23, 2024 6:15 pm
- Forum: View Results
- Topic: ORCA atomic charges
- Replies: 1
- Views: 5739
ORCA atomic charges
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...
- Sun Mar 03, 2024 7:46 am
- Forum: Feature Requests
- Topic: real time parsing of ORCA optimization
- Replies: 1
- Views: 3146
real time parsing of ORCA optimization
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).
- Mon Jan 29, 2024 11:26 pm
- Forum: Batch Queue Manager (Enterprise)
- Topic: batch queue manager basic information
- Replies: 2
- Views: 5073
Re: batch queue manager basic information
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".
- Mon Jan 29, 2024 8:14 am
- Forum: Batch Queue Manager (Enterprise)
- Topic: batch queue manager basic information
- Replies: 2
- Views: 5073
batch queue manager basic information
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...