Honghui Zhang

Honghui Zhang

PHD from CUHKSZ, specialised in biological science

Installation of Orca

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Requirements

Dependencies:
	gcc
	
Suggests: 
    gcc9.2.0

Installation

tar xvf orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz

run orca with orca_run.lsf:

#
#!/bin/bash
#
#BSUB -J JOB
#BSUB -n 40 ### ask for number of cores (default: 1)
#BSUB –R “span[hosts=2]” ### ask for 1 cores per node
#BSUB -W 8:00 ### set walltimelimit: hh:mm
#BSUB -o stdout_%J.out### Specify the output and error file. %J is the job-id
#BSUB -e stderr_%J.err### -o and -e mean append, -ooand -eomean overwrite

module load gcc/9.2.0
export LD_LIBRARY_PATH=~/soft/orca_5_0_4_linux_x86-64_shared_openmpi411:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/usr/mpi/gcc/openmpi-4.0.2a1/lib64/:$LD_LIBRARY_PATH



~/soft/orca_5_0_4_linux_x86-64_shared_openmpi411/orca test.inp > test.out

Citations

[1] Neese, F. (2012) The ORCA program system, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2, 73-78.

[2] Neese, F. (2017) Software update: the ORCA program system, version 4.0, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 8, e1327.