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The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental data with help of calculations.
module load gcc/4.8.1 module load mpi/openmpi/1.6.5/gcc_4.8.1 module load software/orca/3.0.2
Up to 12 CPUs You can add
PALX (X=number of CPUs) to the first line of Your data-file. Above 12 CPUs it is better to add
%pal nprocs X end (X=number of CPUs) for second line (without PALX in first line). It is important to use the absolute path to orca-application. The
> <OUTPUTFILE> at the end of Your submission is optional, but gives a correct output file for most viewers.
bsub -n <CPUs> -W <TIME_MIN> -q <QUEUE> -R 'span[ptile=<CPU_PER_NODE>]' -app Reserve<MEMORY> -e <ERROR_FILE> -o <OUTPUT_FILE> '/cluster/Apps/orca/3.0.2/orca <YOUR_INPUT_DATA> > <OUTPUTFILE>'
bsub -n 12 -W 300 -q short -R 'span[ptile=12]' -app Reserve2G -e err.txt -o out.txt '/cluster/Apps/orca/3.0.2/orca data.txt > data.out'
bsub -n 12 -W 7200 -q long -R 'span[ptile=12]' -app Reserve2G -e err.txt -o out.txt '/cluster/Apps/orca/3.0.2/orca data.txt > data.out'