WebMO Support Forum

If "!PAL2" (no quotes) is inserted as line 1 in h2o.inp, the test job fails with the same messages as above. So this is a problem with the ORCA installation for parallel processing, not WebMO. On this system, jack is the local WebMO user: $ which mpirun $ /usr/lib64/openmpi/bin/mpirun $ echo $PATH $...

Still more info on this CentOS 7.4 system:
I installed openmpi3 and openmpi3-devel using yum, and re-ran /sbin/ldconfig. Failed job with same error.

More info: So I just left this box blank and submitted the changes. Now ORCA does show up on the Compute Engines for that server, but a job fails with the .out file containing the following lines near the end: ------------------------------------------------------- Primary job terminated normally, b...

Installed ORCA 4.1.2 on a CentOS 7.6 WebMO remote compute server, and the test job ran just fine under the local WebMO user's account. Looking at the WebMO 19 Enterprise Interface Manager for Orca, I see a box "ORCA MPI setup script" with a default entry "/share/apps/orca3/openmpi165/bin/mpivars.sh"...

I am reverting to G09 with our WebMO 19 system. Without a bug fix in hand, this appears to be the easiest way to get back to displaying the Mulliken charge table, other than installing another QM package.

Would that update be applicable to both v. 19 and v. 20?

That is, job 705554.

Opt jobs in G09 rev D.01 and G16 rev. B. 01 and C.01 include identically formatted "Population analysis using the SCF Density" tables near the end of the log file. WebMO 19 parses this section of G09 output "correctly", displaying a Partial Charge table under Calculated Quantities. However, with G16...

Please consider adding an "opt + freq" option for MOPAC. Under Calculation in the Job Options tab for MOPAC, WebMO offers only separate choices of Geometry Optimization and Vibrational Frequencies. However, Gaussian and other QM packages offer Optimize + Vib Freq options, which is very useful. It tu...