JUSTUS2/Software/ADF: Difference between revisions
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* The [https://www.scm.com/product/cosmo-rs/ '''COSMO-RS'''] method allows to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, ...) based on quantum mechanical data from ADF. |
* The [https://www.scm.com/product/cosmo-rs/ '''COSMO-RS'''] method allows to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, ...) based on quantum mechanical data from ADF. |
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= License and citing = |
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The ADF program suite is available for all users of the cluster. When you publish any results obtained with the ADF program suite you must cite ADF and the used components properly. Therefore please see the [https://www.scm.com/doc/ADF/Required_citations.html required citations]. Furthermore there might be additional [https://www.scm.com/adf-modeling-suite component specific citations] that can be found in documentation of the individual components. |
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= Versions and Availability = |
= Versions and Availability = |
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$ module avail chem/adf |
$ module avail chem/adf |
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</pre> |
</pre> |
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= Parallel computing = |
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In queueing system scripts the commands '''adf''', '''band''', ... automatically run on the cores as specified when submitting the script. Neither ''mpirun'' nor any further command line options are required. |
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In case of interactive single-node test jobs one can limit the number of cores via command line option ''-n NB_OF_CORES'', i.e. ''-n 8''. |
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Revision as of 12:49, 12 January 2017
| Description | Content |
|---|---|
| module load | chem/adf |
| Availability | BwForCluster_Chemistry |
| License | Commercial - see SCM License Terms |
| Citing | Required citations as well as module specific citations |
| Links | ADF Homepage and product specific documentation pages |
| Graphical Interface | ADF GUI |
| User forum | ADF Discussion List |
Description
The ADF Modeling Suite by SCM (Software for Chemistry & Materials) is a collection of programs for modeling chemical and physical properties of molecules and solids. The suite consists of the following components:
- With help of the graphical user interface adfinput one can construct molecules, solids and slabs. All kinds of calculational parameters like functionals, basis sets, convergence parameters can be defined as well. The calculation and its parameters can be saved as a run-file which is suitable for inclusion in our queueing system scripts. For details see the Tutorials of SCM.
- adfjobs can used for interactive job control. This is intended only for short test jobs running in background for some minutes. For longer jobs one should save the job as run-file which can be called from within a queueing system script. For details see the Tutorials of SCM.
- adf is a powerful molecular DFT (density functional theory) code applicable in many areas of chemistry and materials science. One strength of ADF is in the field of inorganic chemistry.
- band is a DFT code for periodic systems using local slater type orbital basis sets.
- dftb provides fast approximate methods for studying large molecules and large periodic systems.
- reaxff is a bond order based force field program for studying reaction dynamics in large complex systems.
- The COSMO-RS method allows to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, ...) based on quantum mechanical data from ADF.
License and citing
The ADF program suite is available for all users of the cluster. When you publish any results obtained with the ADF program suite you must cite ADF and the used components properly. Therefore please see the required citations. Furthermore there might be additional component specific citations that can be found in documentation of the individual components.
Versions and Availability
A list of versions currently available on the bwForCluster Chemistry can be obtained from the Cluster Information System (CIS): {{#widget:Iframe |url=https://cis-hpc.uni-konstanz.de/prod.cis/Justus/chem/adf |width=99% |height=120 |border=0 }} On the command line of a particular bwHPC cluster a list of all available versions is displayed by command
$ module avail chem/adf
Parallel computing
In queueing system scripts the commands adf, band, ... automatically run on the cores as specified when submitting the script. Neither mpirun nor any further command line options are required.
In case of interactive single-node test jobs one can limit the number of cores via command line option -n NB_OF_CORES, i.e. -n 8.