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Kategorie/Name/Versionchem/orca/4.0.1
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conflict chem/orca
Lizenzhttps://orcaforum.cec.mpg.de/license.html
URL https://orcaforum.cec.mpg.de
What-ischem/orca/4.0.1 : Quantum chemistry package ORCA, version 4.0.1 (command '/opt/bwhpc/common/chem/orca/4.0.1/orca')
Hilfe-Text
This module provides the quantum chemistry package ORCA version 4.0.1
via command '/opt/bwhpc/common/chem/orca/4.0.1/orca' 

IMPORTANT: Read this license agreement: 'https://orcaforum.cec.mpg.de/license.html'
if you plan to use it for research.

The program ORCA is a modern electronic structure program package 
written by F. Neese, with contributions from many current and former
coworkers and several collaborating groups. The binaries of ORCA are
available free of charge for academic users for a variety of platforms.
ORCA is a flexible, efficient and easy-to-use general purpose tool for
quantum chemistry with specific emphasis on spectroscopic properties of
open-shell molecules. It features a wide variety of standard quantum
chemical methods ranging from semiempirical methods to DFT to 
single- and multireference correlated ab initio methods. 
It can also treat environmental and relativistic effects.
Due to the user-friendly style, ORCA is considered to be a helpful 
tool not only for computational chemists, but also for chemists, 
physicists and biologists that are interested in developing the 
full information content of their experimental data with help of 
calculations.


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.cec.mpg.de/portal.php
   
*  Online
   https://orcaforum.cec.mpg.de/OrcaManual.pdf

*  Local
   /opt/bwhpc/common/chem/orca/4.0.1/manual

*  bwHPC Examples for Justus Cluster
   /opt/bwhpc/common/chem/orca/4.0.1/bwhpc-examples

For the new ORCA 4.0 input formats, please read: 
/opt/bwhpc/common/chem/orca/4.0.1/README-Basis-Sets.txt

ORCA 4.0.1 is a bugfix version of 4.0. See Orca Release Notes:
https://orcaforum.cec.mpg.de/viewtopic.php?f=20&t=3120

In case of problems, please contact 'rainer.rutka (at) uni-konstanz.de'.

This module is not mandatory.
SupportbwHPC Support-Portal
Installationsdatum05.10.2017
Löschdatum
Best-Practice-Wikihttps://www.bwhpc-c5.de/wiki/index.php/Orca