Orca-2.8.0

ORCA was downloaded from the University of Bonn distribution Web site here http://www.thch.uni-bonn.de/tc/orca/ .

If results obtained with ORCA package are published in scientific literature, please reference the program as:

Neese, F. "ORCA – an ab initio, Density Functional and Semiempirical program package, Version 2.6". University of Bonn, (2008)

Using specific methods included in ORCA may require citing additional articles, as described in the manual. Agreement to to honor the request to cite this and additional papers as appropriate is part of the license condition.

The distribution is a compiled binary suitable for running on X86_64 systems which support OpenMPI/1.4.2 or similar.

There is a module available to use this package.

-bash-3.2$ module load orca/2.8.0
-bash-3.2$ module list
Currently Loaded Modulefiles:
  1) orca/2.8.0           2) openmpi/1.4.3/gcc

LSF batch scripts for Orca are slightly different to those for other applications as the main orca executable is actually a wrapper which parses the input file and then decides what to do. It can take keywords to tell it whether or not to run in parallel. The batch script therefore simply launches the executable which internally calls mpirun. The full executable path must be exported as shown below.

#BSUB -J Orca
#BSUB -o stdout.txt
#BSUB -e stderr.txt
#BSUB -R "span[ptile=12]"
#BSUB -n 12

cd $LS_SUBCWD

#Load modules
source /etc/profile.d/modules.sh
module load orca/2.8.0

# find full path to executable
ORCA = $(which orca)
export myexe=$ORCA
export jobseed="methylthiyl"

# execute Orca
$myexe  $jobseed.inp > $jobseed.out

The top of the input file will contain a command such as %pal as follows to tell the wrapper how many processes to launch.

! UKS B3LYP def2-SVP 
%pal 
 nproc 12
end
...