Search found 79 matches
- Mon Oct 19, 2020 5:33 pm
- Forum: Interface Manager
- Topic: orca 4.1
- Replies: 6
- Views: 28949
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 $...
- Mon Oct 19, 2020 5:47 am
- Forum: Interface Manager
- Topic: orca 4.1
- Replies: 6
- Views: 28949
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.
I installed openmpi3 and openmpi3-devel using yum, and re-ran /sbin/ldconfig. Failed job with same error.
- Sun Oct 18, 2020 9:33 pm
- Forum: Interface Manager
- Topic: orca 4.1
- Replies: 6
- Views: 28949
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...
- Sun Oct 18, 2020 9:10 pm
- Forum: Interface Manager
- Topic: orca 4.1
- Replies: 6
- Views: 28949
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"...
- Thu Sep 24, 2020 9:48 pm
- Forum: WebMO 19
- Topic: Mulliken charges in Gaussian Opt output not parsed
- Replies: 5
- Views: 33418
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.
- Thu Sep 24, 2020 7:46 pm
- Forum: WebMO 19
- Topic: Mulliken charges in Gaussian Opt output not parsed
- Replies: 5
- Views: 33418
Re: Mulliken charges in Gaussian Opt output not parsed
Would that update be applicable to both v. 19 and v. 20?
- Thu Sep 24, 2020 8:14 am
- Forum: WebMO 19
- Topic: Mulliken charges in Gaussian Opt output not parsed
- Replies: 5
- Views: 33418
Re: Mulliken charges in Gaussian Opt output not parsed
That is, job 705554.
- Thu Sep 24, 2020 8:10 am
- Forum: WebMO 19
- Topic: Mulliken charges in Gaussian Opt output not parsed
- Replies: 5
- Views: 33418
Mulliken charges in Gaussian Opt output not parsed
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...
- Sun Sep 20, 2020 7:53 pm
- Forum: Feature Requests
- Topic: MOPAC opt + freq
- Replies: 1
- Views: 28075
MOPAC opt + freq
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...