Gaussian16 Problems

[uschnupf]

We are interested in running Gaussian16, ORCA6, and possibly Q-Chem. To test WebMo, we installed the basic version on one of our machines. We encountered a significant problem that we have not yet overcome, specifically running Gaussian16. Gaussian16 is installed correctly, and we can execute the standard command line. The installation of Gaussian16 and WebMO was carried out according to the online instructions. WebMO allows us to create the input file, and Gaussian16 starts, but it always stops after the input is read (core dump). We have checked all the read and write permissions, but no change. I know that the WebMO demo works just fine for Gaussian16. To check the system, we added ORCA6 to WebMO, and it works fine for single-core calculations and also in parallel. We would like to understand how to set up Gaussian16 with WebMO. It would be greatly appreciated if someone could provide some guidance.

Warm Regards
Udo 

OS: Ubuntu 24.04
Gaussian16 with Linda

[schmidt]

Can you post an output file showing the crash? This may provide some additional insight.

You night Gaussian16 + Linda. It is possible that the environment is not being set up correctly to find Linda.

[uschnupf]

I have attached the following files:

1. Screenshot showing the calculation has failed
2. Gaussian output.log file
3. environment file
4. run_log file that webmo created

Please note that the OS is Ubuntu 24.04.

Thank you for any help.

Warm Regards
Udo


run_log file from webmo
Executing script: /home/bu/public_html/cgi-bin/webmo/run_gaussian.cgi
Creating working directory: /scr/gaussian/webmo-8400/2
Script execution node: bu-10-36-80-64.clients.bradley.edu
Job execution node(s): bu-10-36-80-64.clients.bradley.edu
Executing command: /usr/local/share/applications/g16/g16

[schmidt]

The "illegal instruction" at the end of the output file makes me guess that this is related to the compilation of the g16 or Linda binary for CPU architecture that is not supported on the server that is running g16/Linda.

Here is my guess. When the g16 works from the command line, it is probably being queued and run on another server / different CPU architecture. In contrast, when using WebMO (Basic), the job is being run on the webserver itself. The webserver likely has a different architecture vs. compute nodes, hence the crash. Does this sound plausible?

As for solutions: For WebMO basic, you can compile the g16 binary with a more flexible architecture or use a binary that is more compatible. For WebMO Pro/Enteprise, you can use remote servers/queues which will execute the jobs on nodes other than the web server.