Search found 33 matches

by schmidt
Mon Mar 29, 2021 7:04 pm
Forum: Job Manager
Topic: Many jobs failing with Error: Cannot open GBW file: input.gbw
Replies: 12
Views: 354

Re: Many jobs failing with Error: Cannot open GBW file: input.gbw

You might try opening up the file "housekeeping.cgi" and commenting out all the lines in the subroutine 'delete_scratch_files' (just add a '#' to the beginning of the corresponding lines). My only crazy hypothesis is that the scratch files for a running job are being deleted erroneously under some p...
by schmidt
Mon Mar 29, 2021 1:57 pm
Forum: Job Manager
Topic: Many jobs failing with Error: Cannot open GBW file: input.gbw
Replies: 12
Views: 354

Re: Many jobs failing with Error: Cannot open GBW file: input.gbw

I will likely need more information. The tail end of that input fail (aside for the "I/O error" itself) is very generic in terms of a failure message. This happens essentially anytime ORCA encounters an error, even an input error. Have you tried re-running the IDENTICAL input file again as an isolat...
by schmidt
Wed Dec 16, 2020 9:09 pm
Forum: WebMO Installation on Linux
Topic: WebMO 17 Install
Replies: 7
Views: 3359

Re: WebMO 17 Install

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.
by schmidt
Mon Nov 30, 2020 4:10 pm
Forum: Choose Engine
Topic: GAMESS configuration has to include rungms.bat
Replies: 1
Views: 1149

Re: GAMESS configuration has to include rungms.bat

For Windows, WebMO simply assumes that this script exists int the GAMESS directory, as it does by default. No need to specify it explictly.
by schmidt
Mon Nov 30, 2020 4:08 pm
Forum: Interface Manager
Topic: How to Edit run_gamess.cgi to allow for GAMESS to run under rungms,bat >rungms.gms >and microsoft mpiexec.exe ?
Replies: 1
Views: 848

Re: How to Edit run_gamess.cgi to allow for GAMESS to run under rungms,bat >rungms.gms >and microsoft mpiexec.exe ?

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...
by schmidt
Tue Nov 24, 2020 8:03 pm
Forum: WebMO 20
Topic: Two Orca 4.2.1 Bugs
Replies: 2
Views: 801

Re: Two Orca 4.2.1 Bugs

I'll look into both of these, both of which sound like quick bugfixes. They will be in the next minor/bugfix release.
by schmidt
Mon Oct 19, 2020 7:20 pm
Forum: Interface Manager
Topic: orca 4.1
Replies: 6
Views: 1410

Re: orca 4.1

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...
by schmidt
Thu Sep 24, 2020 1:38 pm
Forum: WebMO 19
Topic: Mulliken charges in Gaussian Opt output not parsed
Replies: 4
Views: 1272

Re: Mulliken charges in Gaussian Opt output not parsed

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!
by schmidt
Sun Sep 20, 2020 9:04 pm
Forum: Feature Requests
Topic: MOPAC opt + freq
Replies: 1
Views: 988

Re: MOPAC opt + freq

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.
by schmidt
Wed Sep 09, 2020 3:36 pm
Forum: Feature Requests
Topic: (Enterprise) Slurm gres support (for GPUs)
Replies: 1
Views: 790

Re: (Enterprise) Slurm gres support (for GPUs)

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