Table des matières
Chemistry software at IDRIS
Presentations made during the "IDRIS Chemistry Software Conference":
- Practical guide for using IDRIS resources: PDF
The following table shows the version of each software installed on each IDRIS machine.
| Software | Ada (IBM X3750) | Turing (IBM Blue Gene/Q) | Types of computational software |
|---|---|---|---|
| ABINIT | 8.8.4 8.2.2 7.10.4 7.6.2 7.4.1 7.0.5 | 7.10.4 7.4.1 | Ab initio quantum chemistry (DFT) |
| ADF | 2017.106 2016.101 2014.05 2013.01c 2012.01c | — | Ab initio quantum chemistry (DFT) |
| BigDFT | 1.7-dev.28 | 1.7-dev.28 | Ab initio quantum chemistry (DFT) with wavelet formalism |
| CP2K | 5.1 3.0 2.6.0 2.5.1_13632 2.4.0_12993 2.4_12578 2.3_12343 | 3.0 2.6.0 2.5.1_13632 2.4.0_12993 2.3_12343 | Ab initio molecular and atomic simulations |
| CPMD | 4.1 3.17.1 3.15.3 3.13.2 | 4.1 3.17.1 3.15.3 3.13.2 | Car-Parrinello Molecular Dynamics: Ab initio molecular dynamics and electronic structure calculations |
| Crystal | 17 v1.0.2 17 v1.0.1 14 v1.0.3 14 v1.0.2 09 v2.0.1 | 14 v1.0.3 14 v1.0.2 09 v2.0.1 | Ab initio quantum chemistry (periodic systems) |
| Gaussian | 09 rev. D01 09 rev. C01 09 rev. A02 03 rev. D02 | — | Ab initio quantum chemistry |
| GROMACS | 2016.3 5.1.4 5.0.2 5.0.1 4.6.5 4.6.3 | 2016.5 5.1.4 5.1.2 5.0.7 5.0.2 5.0.1 4.6.5 4.5.5 | Molecular dynamics code |
| LAMMPS | 2017.03.31 01 February 2014 10 October 2012 | 22 August 2018 09 December 2014 01 February 2014 10 October 2012 | Molecular dynamics code |
| Molcas | 8.0 7.8 | — | Ab initio quantum chemistry |
| Molpro | 2015.1 2012.1 2010.1 | — | Ab initio quantum chemistry |
| NAMD | 2.9 2.8 | 2.10 2.9 2.8 | Molecular dynamics code, in particular for biomolecules |
| NWChem | 6.6 6.3 6.1.1 | 6.3 | Northwest Computational Chemistry Package: Ab initio computational software |
| Quantum ESPRESSO | 6.0.0 5.4.0 5.3.0 5.1.0 5.0.2 5.0.1 | 5.4.0 5.3.0 5.1.0 5.0.2 5.0.1 | Ab initio computational software. |
| Siesta | 3.2 3.1 2.0.2 | — | Ab initio computational software, numerical atomic orbital base (NAO) |
| VASP | 5.4.1 5.3.5 5.2.12 5.2.2 4.6.35 | 5.4.1 5.3.5 5.3.3 | Ab initio quantum chemistry |
| Yambo | 4.2.1 | — | Ab initio computational software |
Please contact IDRIS user support if you have any chemisry software usage problems or if you would like to port a certain software, or software version, to IDRIS to use for your project.
It is possible to request IDRIS to provide a software (with or without a paying license, including the installation, maintenance and related documentation) if it would also be used by projects other than your own. At the time of this request, you must be prepared to justify a significant user base for this software. In the event that this request is rejected, we can still assist you in porting the software to IDRIS for your own project. Please contact IDRIS user support for further information or to make this request.
Visualization tools
The visualization tools are installed on the pre/post-processing machine, Adapp.
| Logiciel | Version |
|---|---|
| VESTA | 3.1.7 |
Useful chemistry computer links
- Computational Chemistry List. The CCL is, most importantly, an international discussion forum. You may participate in this forum through subscribing at http://www.ccl.net/chemistry/sub_unsub.shtml.
- Periodic Table of the Elements. 2002, Mark Winter, The University of Sheffield and WebElements Ltd, UK.