JUSTUS2/Software/Orca: Difference between revisions
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= Usage = |
= Usage = |
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== Loading the module == |
== Loading the module == |
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The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'. |
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<pre> |
<pre> |
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$ module load chem/orca |
$ module load chem/orca/5.0.4 |
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module avail chem/orca |
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------------------------ /opt/bwhpc/common/modulefiles ---------------------- |
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chem/orca/3.0.3 chem/orca/3.0.3-openmpi-1.6.5(default) |
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$ module load chem/orca |
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</pre> |
</pre> |
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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. |
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<br><br> |
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If you wish to load a specific (older) version, you can do so using e.g. |
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The module includes the loading of all additional modules necessary for the proper functioning of the program, so there's no need to load additional modules separately. However, loading additional modules may be counterproductive. |
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<br> |
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''''module load chem/orca/'''version' to load the version you desires. |
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<pre> |
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$ module load chem/orca/3.0.1 # bwUniCluster example |
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Please do not use this module if you do not own a valid ORCA group license. |
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Please cite ORCA in your publications according to ORCA documentation. |
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Please read 'module help chem/orca/3.0.1' before using ORCA. |
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</pre> |
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<br> |
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<font color=red>Orca 3.0.3 mit OpenMPI 1.6.5 läuft stabiler! |
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Einige MPI-Abstürze sind nachweislich (gleicher Job) damit durchgelaufen.<br> |
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This version is known to be more stable with bigger jobs. Try this one if you get problems with other versions of Orca!</font><br> |
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<font color=green>This version is the default now. [[#Versions and Availability|Only available on the Chemical Cluster 'Justus']]!</font> |
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<br> |
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== Program Binaries == |
== Program Binaries == |
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Revision as of 10:32, 29 February 2024
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The main documentation is available via |
| Description | Content |
|---|---|
| module load | chem/orca/5.0.4 |
| Availability | bwUniCluster | JUSTUS2 |
| License | EULA |
| Citing | As described in the manual. Refer to Chapter 'Publications Related to ORCA' for guidance on citation. |
| Links | Main ORCA Forum Portal | Documentation |
| Graphical Interface | No |
Description
ORCA is a comprehensive, fully parallelized quantum chemistry package designed for advanced electronic structure methods. It encompasses density functional theory, many-body perturbation theory, coupled cluster methods, multireference methods, and semi-empirical quantum chemistry approaches. ORCA is capable of computing a wide range of molecular properties and serves as a fully integrated system for multi-level calculations, including QM/MM, ONIOM, and embedded crystals.
Additionally, ORCA offers several advanced features to improve computational efficiency and accuracy. These include local correlation methods, starting with PNOs and expanded to DLPNO to reduce the computational cost of coupled cluster calculations. It also incorporates RIJCOSX for efficient handling of Hartree-Fock based methods.
Furthermore, ORCA provides NEB-TS for studying reaction pathways and offers various methods for accurately calculating excited states, such as TD-DFT, EOM-CCSD, STEOM-CCSD, CASSCF with NEVPT2 or CASPT2, as well as molecular dynamics and multi-scale QM-MM models.
Please refer to documentation provided by the ORCA developers in the first place for more detailed information.
Orca Manual 5.0.4 Article Overview by Frank Nesse Article about main improvement in the version 5.0
Versions and Availability
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 # JUSTUS 2 ------------------------------ ----------------/opt/bwhpc/common/modulefiles/Core -------------------------------------------------------- chem/orca/4.2.1-xtb-6.3.3 chem/orca/5.0.1-xtb-6.4.1 chem/orca/5.0.2 chem/orca/5.0.3 chem/orca/5.0.4 (D) chem/orca/4.2.1 chem/orca/5.0.1 chem/orca/5.0.3-xtb-6.5.1 chem/orca/5.0.4_xtb-6.6.0
Usage
Loading the module
The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.
$ module load chem/orca/5.0.4
The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'.
The module includes the loading of all additional modules necessary for the proper functioning of the program, so there's no need to load additional modules separately. However, loading additional modules may be counterproductive.
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
[...]