To run ORCA 2.7 in parallel - max. 8 CPUs - it is installed in /apps/orca_amd64_exe_r1730
First set your mpi enviroment
mpi-selector-menu
choose
1. openmpi_gcc-1.2.8
and per user
You can use script running 8 cpu job:
qsub /apps/bin/orca_2_7_0 input_file
If you use your own script your should have:
#$ -pe orte 8
and in your input
! PAL8
Be careful and ask queue and program for the same amount of CPUs
Input example
! BP ECP{def2-TZVP,def2-TZVP/J) def2-tzvp def2-tzvp/j tightscf opt
! PAL8
* xyz -2 2
Au 0 0 0
Cl 2.5 0 0
Cl -2.5 0 0
Cl 0 2.5 0
Cl 0 -2.5 0
*
To submit job
qsub /apps/bin/orca_2_7_0 input_file