Search found 12 matches

by jwk
Sat Nov 07, 2020 6:30 pm
Forum: Feature Requests
Topic: Isotopes
Replies: 1
Views: 436

Re: Isotopes

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 ...
by jwk
Tue Oct 20, 2020 8:33 am
Forum: Interface Manager
Topic: orca 4.1
Replies: 6
Views: 796

Re: orca 4.1

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_...
by jwk
Mon Oct 19, 2020 7:20 pm
Forum: Interface Manager
Topic: orca 4.1
Replies: 6
Views: 796

Re: orca 4.1

If you choose *1 processor* in an ORCA job in WebMO, it runs normally, with no error messages.
by jwk
Mon Oct 19, 2020 5:33 pm
Forum: Interface Manager
Topic: orca 4.1
Replies: 6
Views: 796

Re: orca 4.1

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 $...
by jwk
Mon Oct 19, 2020 5:47 am
Forum: Interface Manager
Topic: orca 4.1
Replies: 6
Views: 796

Re: orca 4.1

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.
by jwk
Sun Oct 18, 2020 9:33 pm
Forum: Interface Manager
Topic: orca 4.1
Replies: 6
Views: 796

Re: orca 4.1

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...
by jwk
Sun Oct 18, 2020 9:10 pm
Forum: Interface Manager
Topic: orca 4.1
Replies: 6
Views: 796

orca 4.1

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"...
by jwk
Thu Sep 24, 2020 9:48 pm
Forum: WebMO 19
Topic: Mulliken charges in Gaussian Opt output not parsed
Replies: 4
Views: 886

Re: Mulliken charges in Gaussian Opt output not parsed

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.
by jwk
Thu Sep 24, 2020 7:46 pm
Forum: WebMO 19
Topic: Mulliken charges in Gaussian Opt output not parsed
Replies: 4
Views: 886

Re: Mulliken charges in Gaussian Opt output not parsed

Would that update be applicable to both v. 19 and v. 20?
by jwk
Thu Sep 24, 2020 8:14 am
Forum: WebMO 19
Topic: Mulliken charges in Gaussian Opt output not parsed
Replies: 4
Views: 886

Re: Mulliken charges in Gaussian Opt output not parsed

That is, job 705554.