To run ORCA 2.9,1 in parallel (max 8 cpus):

- it is installed in /apps/orca_2_9_1_linux_x86-64

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 (it works only on node01-node10, node12, node15):

qsub -q all.q@node01.cluster /apps/bin/orca291 input_name

First check which of node01-node10, node12, node15 is free and than submit to free node with -q option

your input should have .inp extension (but don't put it in with qsub command)

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/orca291 input_name