JUSTUS2/Software/Orca: Difference between revisions

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<pre>
<pre>
$ cd $(ws_find calc_repo)
$ cd $(ws_find calc_repo)
'your-id'-calc_repo-0]$ pwd
['your-id'-calc_repo-0]$ pwd
/work/workspace/scratch/'your-id'-calc_repo-0
/work/workspace/scratch/'your-id'-calc_repo-0
'your-id'-calc_repo-0]$
['your-id'-calc_repo-0]$
</pre>
</pre>

== Examples ==
== Examples ==
You can copy a simple interactive example to your '''workspace''' and run it, using 'msub'
You can copy a simple interactive example to your '''workspace''' and run it, using 'msub'

Revision as of 16:52, 15 December 2015

Description Content
module load chem/orca
Availability bwUniCluster | BwForCluster_Chemistry
License "Research group" license
Citing As described in the manual
Links ORCA Forum Homepage | Documentation
Graphical Interface No
Included in module mpi/openmpi/1.8-gnu-4.8 | mpi/openmpi/1.6.5-gnu-4.8


Description

ORCA is a modern electronic structure program package. It is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules.
ORCA is able to carry out geometry optimizations and to predict a large number of spectroscopic parameters at different levels of theory. Besides the use of Hartee Fock theory, density functional theory (DFT) and semiempirical methods, high level ab initio quantum chemical methods, based on the configuration interaction and coupled cluster methods, are included into ORCA to an increasing degree.
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.

Implemented Methods

  • Semiempirical INDO/S, MNDO, AM1, PM3, NDDO/1
  • Hartee Fock theory (RHF, UHF, ROHF and CASSCF) all in direct, semidirect, or conventional mode, different RI approximations
  • DFT including a reasonably large number of exchange and correlation functionals including hybrid DFT and the most recent double hybrid functionals (see below).
  • High level single reference correlation models: CCSD(T), QCISD(T), CEPA, CPF (with and without RI, Local)
  • High level ab-initio individual selecting multireference methods (MRCI, MRMP2, MRMP3, MRMP4, MRACPF, MRAQCC, SORCI, DDCI) for ground- and excited-states.
  • Geometry optimization in redundant internal coordinates using analytical gradient techniques for all SCF methods as well as MP2.
  • Excited state calculations via TD-DFT and CI-singles (CIS). For CIS an analytic gradient is also available. The doubles correction is available for CIS(D) in an efficient implementation.
  • Scalar relativistic ZORA, IORA and Douglas-Kroll-Hess (DKH) approaches, picture change effects, all-electron basis sets, effective core potentials
  • The COSMO model is available throughout the package for continuum dielectric modeling of the environment.
  • QM/MM interface to GROMACS
  • Double hybrid functionals including a fraction of nonlocal correlation. Analytic gradients are also available (these methods were invented by the Grimme group).
  • Van der Waals correct density functionals.


For more information on features please visit The ORCA Portal of the Max-Planck Institute web page.

Versions and Availability

A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the

Cluster Information System CIS

{{#widget:Iframe |url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/orca |width=99% |height=200 |border=0 }} On the command line interface of any bwHPC cluster you'll get a list of available versions by using the command
'module avail chem/orca'. 

$ module avail chem/orca               # bwUniCluster
------------------------ /opt/bwhpc/common/modulefiles -------------------------
chem/orca/3.0.1 chem/orca/3.0.3


License

The ORCA license is considered as a "Research group" license. Thus anyone who directly associated with your research group is covered by the license and may share your copy of ORCA on all computer resources of your group.
This license only applies to academic users. Commercial use of ORCA is prohibited under the terms of this license.
Complete ORCA Users License Agreement

Usage

Loading the module

You can load the default version of ORCA with the command 'module load chem/orca'. 

$ module load chem/orca
module avail chem/orca
------------------------ /opt/bwhpc/common/modulefiles ----------------------
chem/orca/3.0.3    chem/orca/3.0.3-openmpi-1.6.5(default)
$ module load chem/orca

The module will try to load modules it needs to function (e.g. compiler/intel). If loading the module fails, check if you have already loaded one of those modules, but not in the version needed for Orca.

If you wish to load a specific (older) version, you can do so using e.g.
'module load chem/orca/version' to load the version you desires. 

$ module load chem/orca/3.0.1    # bwUniCluster example
Please do not use this module if you do not own a valid ORCA group license.
Please cite ORCA in your publications according to ORCA documentation.
Please read 'module help chem/orca/3.0.1' before using ORCA.


Orca 3.0.3 mit OpenMPI 1.6.5 läuft stabiler! Einige MPI-Abstürze sind nachweislich (gleicher Job) damit durchgelaufen.
This version is known to be more stable with bigger jobs. Try this one if you get problems with other versions of Orca!
This version is the default now. Only available on the Chemical Cluster 'Justus'!

Program Binaries

You can find the ORCA binaries in the main folder of the ORCA system.
After loading the ORCA module (module load chem/orca/'version') this path is also set to the local $PATH- and $ORCA_BIN_DIR environments. 

$ ls -x $ORCA_BIN_DIR
bwhpc-examples    manual           modulefiles   orca           orca_2aim         orca_2mkl
orca_anoint       orca_anoint_mpi  orca_asa      orca_casscf    orca_casscf_mpi   orca_chelpg
orca_ciprep       orca_cis         orca_cis_mpi  orca_cleanup   orca_cleanup_mpi  orca_cpcasscf
orca_cpscf        orca_cpscf_mpi   orca_eca      orca_ecplib    orca_eprnmr       orca_eprnmr_mpi
orca_euler        orca_fci         orca_fitpes   orca_gstep     orca_gtoint       orca_gtoint_mpi
orca_loc          orca_mapspc      orca_md       orca_mdci      orca_mdci_mpi     orca_mergefrag
orca_mp2          orca_mp2_mpi     orca_mrci     orca_mrci_mpi  orca_ndoint       orca_numfreq
orca_pc           orca_pc_mpi      orca_plot     orca_pltvib    orca_pop          orca_rel
orca_rocis        orca_rocis_mpi   orca_scf      orca_scfgrad   orca_scfgrad_mpi  orca_scfhess
orca_scfhess_mpi  orca_scf_mpi     orca_soc      orca_soc_mpi   orca_vib          orca_vpot
otool_cosmo       otool_gcp        otool_smd
$

Only the programs with the suffix *_mpi are compiled including OPENMPI functionality.

Disk Usage

Scratch files are written to the current directory by default.
Please change to a local directory or to your local workspace (preferred) before starting your calculations.
'calc_repo' is an example name of a repository you created by using the command 'ws_allocate'. 

$ cd $(ws_find calc_repo)
['your-id'-calc_repo-0]$ pwd
/work/workspace/scratch/'your-id'-calc_repo-0
['your-id'-calc_repo-0]$

Examples

You can copy a simple interactive example to your workspace and run it, using 'msub' 

$ cd $(ws_find calc_repo)
$ cp $ORCA_EXA_DIR/bwhpc-orca-example.moab .
$ cp bwhpc-orca-example.moab myorcajob.moab 
§ vi myorcajob.moab         # do your own modifications
$ msub myorcajob.moab       # start job submission


ORCA-Specific Environments

To see a list of all ORCA environments set by the 'module load chem/orca/version'-command, use 'env | grep ORCA'
Or try the command 'module show 'chem/orca/version'. 

$ module load chem/orca/3.0.3
$ env | grep ORCA
ORCA_VERSION=3.0.3
ORCA_MAN_DIR=/opt/bwhpc/common/chem/orca/3.0.3/manual
ORCA_EXA_DIR=/opt/bwhpc/common/chem/orca/3.0.3/bwhpc-examples
ORCA_BIN_DIR=/opt/bwhpc/common/chem/orca/3.0.3
ORCA_HOME=/opt/bwhpc/common/chem/orca/3.0.3


Version-Specific Information

For a more detailed information specific to a specific ORCA version, see the information available via the module system with the command 'module help chem/orca'.
For a small abstract what ORCA is about use the command 'module whatis chem/orca'.
Examples 

$ module avail chem/orca
------------------------------ /opt/bwhpc/common/modulefiles ---------------------------------------
chem/orca/3.0.1 chem/orca/3.0.3

$ module whatis chem/orca/3.0.1
chem/orca/3.0.1      : Quantum chemistry package ORCA, version 3.0.1 (command '/opt/bwhpc/common/chem/orca/3.0.1/orca')

$ module help chem/orca/3.0.1
----------- Module Specific Help for 'chem/orca/3.0.1' ------------
This module provides the quantum chemistry package ORCA version 3.0.1
via command '/opt/bwhpc/common/chem/orca/3.0.1/orca' 
[...] 
Documentation: 
*  Max-Planck-Institut fuer Chemische Energiekonversion  
   https://cec.mpg.de/forum/portal.php
*  New features for version 3.0.1
   https://cec.mpg.de/forum/portal.php#a3
*  Manuals in pdf format:
   /opt/bwhpc/common/chem/orca/3.0.1/manual
*  Example data and a Moab example script can be found here:
   /opt/bwhpc/common/chem/orca/3.0.1/bwhpc-examples
[...]
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