Good afternoon,
We have recently started running ORCA calculation in a new machine, however we are consistently getting memory errors in analytical frequency calculations. Our jobs com-prise a metalloporphyrin system.
When running a numerical frequency calculation we are able to finish the job, however it takes a long time. When we request an analytical frequency calculation we consistently get “ORCA FINISHED BY ERROR TERMINATION IN SCF HESSIAN” Right after it prints the information regarding the first calculation batch (IBatch 1 (of 9)) in the tr(F(y)Q(x)) contribution to the hessian:
Exchange-correlation integral derivatives …
IBatch 1 (of 3):
IBatch 2 (of 3):
IBatch 3 (of 3): … done
tr(F(y)Q(x)) contribution to the Hessian … done
Response fock operator R(S(x)) (SHARK-RIJCOSX) …
IBatch 1 (of 9):
ORCA finished by error termination in SCF Hessian
We tried changing the memory forcing the use of different algorithms. In a low memory calculation we ran we got the memory ranges to make usage of different ORCA_SCFHESS:
Error (ORCA SCFHESS): Available memory of 1024 MB is insufficient!
Increase MaxCore to 3810 MB for OnDisk storage
- or - 59684 MB for InCore storage
But neither worked.
Did anyone face this problem before?
Regards,
You must now switch to numerical calculation of frequencies using the NUMFREQ option or fulfill the orca requirement: "Increase MaxCore to 3810 MB for OnDisk storage" This is an option %MAXCORE 3810
- Badges
- Science topic
- Similar topics
- Filing