WebMO Support Forum

Make sure that the the variable 'sge_qmaster' is set/defined to the appropriate port in /etc/services. This is often set by environmental variable during login (you can check via 'printenv'), but WebMO cannot see that information! As such, it needs to get set in /etc/services.

For Windows, WebMO simply assumes that this script exists int the GAMESS directory, as it does by default. No need to specify it explictly.

Those files do NOT need to be copied. Leave them in place int the GAMESS directory. WebMO simply uses this contents of this directory and (in WINDOWS) uses rungms.bat to run GAMESS. If it works on the command line, it should work within WebMO. (Note that this is a different approach than taken on Li...

I'll look into both of these, both of which sound like quick bugfixes. They will be in the next minor/bugfix release.

The "mpivars.sh" (or whatever you choose to enter here!) is a script that will be "sourced" prior to have WebMO run ORCA. In particular, this script needs to setup the environment (e.g. LD_LIBRARY_PATH, etc.) to provide access to the MPI libraries you use on your system (and more specially, those fo...

This was due to a strange (and subtle) inconsistency in the formatting of the Gaussian output. It will be resolved in the next minor release. Thank you for pointing it out!

This is interesting! I was not aware that jobs could be "chained" in MOPAC like this. Be aware that, according to the docs, one would need to repeat other keywords (such as PM7) in both calculations.

I will look to see if we can add this job to the next minor release.

This is an excellent point. I will add a general consideration (and hopefully elegant solution!) to the issue for a future bugfix release.

Thanks for these reports. I'm not sure what is happening with Orca. The PSI4 and NWChem issues are probably related to Python changes, since in many cases the codes have changed from Python 2->3 in the last few years -- and both are moving targets in terms of output changes, etc. I'll address these ...

In general, I prefer the philosophy of leaving the program default unchanged in the absence of user interaction. HOWEVR in this case the "default" of 1 MW is crazy -- and there does not appear to be a away to override this on a "system" level (e.g. a GAMESS config file). As such, I now specify 128 M...