From owner-chemistry@ccl.net Sun Jun 26 01:17:01 2022 From: "SUMANGLA ARORA arorasumangla{:}gmail.com" To: CCL Subject: CCL: Error in frequency calculation Message-Id: <-54735-220624235051-5178-8VrmebTgOpDvoyUwVQCynQ- -server.ccl.net> X-Original-From: "SUMANGLA ARORA" Date: Fri, 24 Jun 2022 23:50:50 -0400 Sent to CCL by: "SUMANGLA ARORA" [arorasumangla++gmail.com] Dear All, I am running a freq calculation using ORCA-5.0.3. After finishing all the "displaced geometry" steps, the calculation stops abruptly after printing the scaling factor. The vibration modes are not printed. Can someone please guide me on how to extract the vibration modes? The final lines of the output have been attached below. << Calculating on displaced geometry x-1 (of x) >> << Calculating on displaced geometry x (of x) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) Thanks Sumangla From owner-chemistry@ccl.net Sun Jun 26 09:25:00 2022 From: "Detlev Conrad Mielczarek detlevcm(~)googlemail.com" To: CCL Subject: CCL: Error in frequency calculation Message-Id: <-54736-220626092351-18888-Lge8lSrXj4NA/Gnw9Ft6Vw%x%server.ccl.net> X-Original-From: Detlev Conrad Mielczarek Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 26 Jun 2022 15:23:42 +0200 MIME-Version: 1.0 Sent to CCL by: Detlev Conrad Mielczarek [detlevcm++googlemail.com] If the job just dies without any error message in ORCA, that would suggest that the job was killed externally. When ORCA fails, it tends to always print some kind of error message. A file that just ends will typically be a job that was killed by the job scheduler due to exceeding memory or runtime limits. (Other options are CPU cores too.) At a guess, I would suggest the job may have been killed during a memory spike? It could be interesting to see some f the inputs, mainly the job configuration (memory, CPU) in ORCA and the submission script. If this failed on a local job, I would ask if you ran out of memory on your computer. Good luck! Detlev On 25/06/2022 05:50, SUMANGLA ARORA arorasumangla{:}gmail.com wrote: > Sent to CCL by: "SUMANGLA ARORA" [arorasumangla++gmail.com] > > Dear All, > I am running a freq calculation using ORCA-5.0.3. After finishing all the > "displaced geometry" steps, the calculation stops abruptly after printing the > scaling factor. The vibration modes are not printed. Can someone please guide > me on how to extract the vibration modes? > > The final lines of the output have been attached below. > > > << Calculating on displaced geometry x-1 (of x) >> > << Calculating on displaced geometry x (of x) >> > > ----------------------- > VIBRATIONAL FREQUENCIES > ----------------------- > > Scaling factor for frequencies = 1.000000000 (already applied!) > > > Thanks > Sumangla> >