Chemistry software at IDRIS

Presentations made during the "IDRIS Chemistry Software Conference":

  • 2014 Conference booklet: PDF
  • 2013 Conference booklet: PDF
  • Practical guide for using IDRIS resources: PDF
  • Presentation of the CT7 : PDF
  • Presentation of the CT8 : PDF
  • Presentation of the CT9 : 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 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 2.6.0
2.5.1_13632
2.4.0_12993
2.4_12578
2.3_12343
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 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
5.0.2
5.0.1
4.6.5
4.5.5
Molecular dynamics code
LAMMPS 01 February 2014
10 October 2012
09 December 2014
01 February 2014
10 October 2012
Molecular dynamics code
Molcas 8.0
7.8
Ab initio quantum chemistry
Molpro 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 6.3
6.1.1
6.3 Northwest Computational Chemistry Package: Ab initio computational software
Quantum ESPRESSO 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

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