Usage of ORCA in FGI requires registration at the ORCA site: Once you have registered yourself, send an email stating that to firstname.lastname@example.org for ORCA to be enabled for you in the FGI.
The runtime environment sets the following environment variables:
- PATH is set so that the ORCA bin directory is included in the path
- A compatibility version of openMPI is loaded with command: module add compat-openmpi-x86_64
Serial ORCA job
And the corresponding run script runserial.sh :
test.inp i.e. an example serial input file
# Test a simple serial DFT calculation
Parallel ORCA job
The file runMPI.xrsl describes that the amber job using 6 cores (count=6) with MPI. In the case of parallel jobs, the memory requirement is set for one core. So in this case the reservation is 500 MB * 6 cores = 1200 MB. For most parallel jobs it is advantageous to have all computing cores that the job uses in the same cluster node. To ensure this ENV/ONENODE runtime environment can be used. Please note that this runtime environment limits the maximum number of cores to 12.
And the corresponding run script runMPI.sh :
"testMPI.inp" i.e. an example serial input file. NOTE, that you need to specify the NUMBER OF CORES on the second line!
Commands to submit the sample job in linux and MacOSX machines
Copy and paste the sample job(s) and the scripts to corresponding files.
Set up grid environment and submit the job
Follow the progress of the job and retrieve the result when the job is finished,
In the commands above, job_id should be replaced with the job identifier given by the the arcsub command
The arcget command will retrieve the results of the job to a new directory named according to the job ID number.
System administrator guide for installing the RE
To be added.
ORCA manual can be downloaded from the ORCA site (after registration)
For help at CSC, contact email@example.com