| Hilfe-Text | This module provides the quantum chemistry package ORCA version 4.2.0
via command '/opt/bwhpc/common/chem/orca/4.2.0/orca'
IMPORTANT: Read this license agreement: 'https://orcaforum.cec.mpg.de/license.html'
if you plan to use it for research.
ORCA is a generalâ€purpose quantum chemistry program package that features virtually
all modern electronic structure methods (density functional theory, manyâ€body
perturbation and coupled cluster theories, and multireference and semiempirical methods).
It is designed with the aim of generality, extendibility, efficiency, and user
friendliness. Its main field of application is larger molecules, transition metal
complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis
functions and is fully parallelized. The article provides an overview of its current
possibilities and documents its efficiency. © 2011 John Wiley & Sons, Ltd.
MPI-PARALLELISM
To calculate an MPI job on 8 cores, simply add '! PAL8' at the beginning
of your orca input file.
If you are going to use up to 8 MPI processes, then in your input file,
you can use the PALn header option to specify the number of MPI
processes to use. In the example.inp file below, 8 MPI processes
are requested.
! BP86 def2-SVP Opt PAL8
or - inside a *.moab submit script -
! BP86 def2-SVP Opt PAL${MOAB_PROCCOUNT}
Only some orca modules are parallelized. They end with the suffix '_mpi'.
Even for these, orca scales well only up to 8 cores (on 1 node) in
most cases! See documentation and bwhpc-examples/*.moab
($ORCA_EXA_DIR) file for details.
DOCUMENTATION
* Orca Forum (main point to get informations)
https://orcaforum.kofo.mpg.de
* Orca Manuals
https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=1
* Orca Jump-Start Guid
https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=22
* Local
/opt/bwhpc/common/chem/orca/4.2.0/manual
* bwHPC Examples for Justus Cluster
/opt/bwhpc/common/chem/orca/4.2.0/bwhpc-examples
CITING
Neese, F. “The ORCA program system †Wiley interdisciplinary
Reviews - Computational Molecular Science, 2012, Vol 2., Issue 1, Pages 73–78
In case of problems, please contact 'bwhpc (at) uni-konstanz.de'.
This module is not mandatory. |