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ORCA is an ab initio, DFT and semiempirical SCF-MO quantum chemistry package. Detailed infromation about the package is available on the software home page:

Example input file


! BP86 def2-SVP Opt 
# BP86 is here the method (DFT functional), def2-SVP is the basis set and Opt is
# the jobtype (geometry optimization). Order of the keywords is not important.

*xyz 0 1
H 0.0 0.0 0.0
H 0.0 0.0 1.0

Serial job

Create a PBS script orca-serial.pbs

#PBS -q debug16core
#PBS -l nodes=**1**:ppn=16

module load gcc/4.6.3 openpmi/1.6.5 orca

orca Orca-serial.inp >Orca-serial.log

And to submit the job to the queue

razor-l1:pwolinsk:/ORCA-examples$ qsub orca-serial.pbs

This will launch a serial job running on one core of one node in debu16core queue.

Parallel job

Rename the orca-serial.pbs script to orca-parallel-32.pbs and modify the parameter nodes=2 to ask the scheduler for 2 nodes instead of 1. Also specify the full path to the orca executable (both changes are in bold font)

#PBS -q debug16core
#PBS -l nodes=**2**:ppn=16

module load gcc/4.6.3 openpmi/1.6.5 orca

**/share/apps/orca_3_0_3_linux_x86-64/**orca Orca-serial.inp >Orca-parallel-32.log
#PBS -q debug16core
#PBS -l nodes=2:ppn=16

module load gcc/4.6.3 openpmi/1.6.5 orca

/share/apps/orca_3_0_3_linux_x86-64/orca Orca1.inp >Orca1.log
orca.1471375632.txt.gz · Last modified: 2016/08/16 19:27 by pwolinsk