Search found 6 matches

by mjuhasz
Wed Feb 28, 2024 9:34 pm
Forum: Other
Topic: Append file(s) to job upon submission
Replies: 2
Views: 225

Re: Append file(s) to job upon submission

Upon looking further at this, I noticed that the format for the xyz file generated by WebMO from the Build Molecule interface (i.e. File>Export Molecule... and the selecting XYZ format) differs from format of the input.xyz and output.xyz files that appear in the directory for a completed job. The xy...
by mjuhasz
Wed Feb 28, 2024 8:39 pm
Forum: Other
Topic: Append file(s) to job upon submission
Replies: 2
Views: 225

Append file(s) to job upon submission

Hello, Is there a way to append a file to a job at submission time, for example to perform calculations that refer to files that are separate from the job input file? The example I have encountered is NEB transition state calculations in ORCA, which require one of the two required molecule geometrie...
by mjuhasz
Sat Apr 23, 2022 1:22 pm
Forum: Remote Server Manager (Pro)
Topic: remote server installed, but not utilized
Replies: 1
Views: 7204

Re: remote server installed, but not utilized

[Solved] The issue was that no computational engines had been enabled for the remote server. After enabling ORCA for the remote "compute-2" machine the Interfaces Manager, the remote machine is available for jobs and works as expected.
by mjuhasz
Fri Apr 22, 2022 10:42 pm
Forum: Remote Server Manager (Pro)
Topic: remote server installed, but not utilized
Replies: 1
Views: 7204

remote server installed, but not utilized

This regards WebMO version 21.0.010p, running on a Google Cloud VM (installed as indicated here: https://www.webmo.net/support/sitcGCP.html). I have added the information for a remote server "compute-2", and this now appears under the "Edit servers" tab in the Remote Server Manager. However, when I ...
by mjuhasz
Wed Mar 16, 2022 4:07 pm
Forum: WebMO 21
Topic: View Job - Displaying charges in ORCA
Replies: 2
Views: 8576

Re: View Job - Displaying charges in ORCA

Thanks for the quick response. I look forward to the fix.
by mjuhasz
Tue Mar 15, 2022 6:22 pm
Forum: WebMO 21
Topic: View Job - Displaying charges in ORCA
Replies: 2
Views: 8576

View Job - Displaying charges in ORCA

The partial charges do not display correctly for certain ORCA jobs. I've checked this on WebMO 18 and 21, using Orca 4.x and 5.x versions and get the same result: the Partial Charges lists no charge for chlorine in chlorobenzene and the charges will not overlay on the structure when clicking the mag...