WebMO Support Forum

Different isotopes do not affect the electronic energy; they only change the vibrational frequencies, and therefore affect the zero point energy, enthapy and free energy. Isotope information must be entered manually in the input file of the QM package (click View, Generate in WebMO to see the input ...

OK, parallel processing is now working on several machines running either CentOS 7.6 or 8.1. Expanding on J.R.'s comment: As su, download and expand orca_4_1_2_linux_x86-64_shared_openmpi313.tar.zst as described in the WebMO Instructions. Orca is installed in the default directory /usr/local/orca_4_...

If you choose *1 processor* in an ORCA job in WebMO, it runs normally, with no error messages.

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.