ORCA is a modern and easy-to-use quantum chemical program package. A large variety of different computational methods have been implemented, usually in an efficient way.
Orca jobs can be submitted with the following command:
jsub orca <inputfile>
For example, submitting an ORCA input file benzene.inp:
jsub orca benzene.inp
Important: you have to use the .inp file extension for input files!
Parallel ORCA jobs
For parallel jobs, the %pal input block is parsed automatically:
%pal <nprocs> end
%pal 12 end
jsub reads the input block and sets the correct number of CPUs. Thus, the -np parameter for jsub can be neglected. But as the network on Aalto CMAT clusters is relatively slow, please always use
-smp switch to run parallel ORCA jobs just inside one node:
jsub -smp parallel-orca-job.inp