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Lists of the applications currently installed and ready to use in our HPC machines, including available versions.

List of installed software

ABAQUS

6.9
6.9-1
6.10-2
6.11
6.11-1
6.12-1
6.13-1
6.14-2
2017

Multiphysics simulation

Proprietary3ds.com/(...)
ABINIT

6.12.3
7.10.5
8.0.8
8.4.2

Quantum chemistryOpen sourceabinit.org
Adun0.81BioinformaticsOpen sourcesimtk.org/home/adun
ADF

2007.01
2008.01
2009.01
2010.01
2010.02
2012.01
2012.01b
2013.01
2014.01
2016.106
2017.101
2017.103

Quantum chemistryProprietaryscm.com/product/adf
Amber

Amber10
Amber12
Amber14

Molecular dynamicsProprietaryambermd.org
Amesim10.0
11.0		Multiphysics simulationProprietaryplm.automation.siemens.com/(...)
ANSA13.2.1

Finite element analysis
Computational fluid dynamics

Proprietarybeta-cae.com/ansa

ANSYS

13.0
14.0
15.0
16.0
16.2

Finite element analysis
Computational fluid dynamics

Proprietaryansys.com
AutoDock4.2.3
4.2.6		BioinformaticsOpen sourceautodock.scripps.edu
AutoDock Vina1.1.2BioinformaticsOpen sourcevina.scripps.edu
Boost1.61.0LibraryOpen sourceboost.org
CFOUR1.2Quantum chemistryMixed licencecfour.de

CHARMM

c35b1r1
c39b1
c40b1

Molecular dynamicsMixed licencecharmm.org
Code_Aster

10.8
11.5
13.4

Finite element analysisOpen sourcecode-aster.org
COMSOL4.2
4.2a		Multiphysics simulationProprietarycomsol.com
CP2K

2.2
2.5.1
3.0
4.1
5.1

Quantum chemistry
Molecular dynamics		Open sourcecp2k.org
CPMD

3.13.2
3.15.1
4.1

Ab initio molecular dynamicsMixed licencecpmd.org
CRYSTALCRYSTAL09 1.0.1
CRYSTAL14 1.0.3		Quantum chemistryProprietarycrystal.unito.it
DALES3
4		Earth sciencesOpen sourcegithub.com/dalesteam/dales
Desmond2013.3Molecular dynamicsMixed licencedeshawresearch.com/(...)
DL_POLY4.02
4.03		Molecular dynamicsMixed licencescd.stfc.ac.uk/(...)
EPIC4.23
4.30		Earth sciencesOpen sourceepic.noaa.gov/epic
ESI

2010
2011
2011.2
2012
PAM-CEM 2010
PAM-CEM 2011
PAM-OPT
ProCAST 2011

Multiphysics simulationProprietaryesi-group.com
FDS

5.5.1
5.5.3
6.01
6.4
6.5

Computational fluid dynamicsOpen sourcepages.nist.gov/fds-smv
FFTW

2.1.5
3.1.2
3.2.2
3.3.4
3.3.5

LibraryOpen sourcefftw.org
FHI-aims

081213
081912
150518
161201

Quantum chemistryProprietaryaimsclub.fhi-berlin.mpg.de
Fluent

13.0
14.0
15.0
16.0
16.2

Computational fluid dynamicsProprietaryansys.com/(...)
GADGET-22.0.3AstrophysicsOpen sourcewwwmpa.mpa-garching.mpg.de/gadget
GAMESS-US

2006
2009
2010
2013
2014

Quantum chemistryOpen sourcemsg.chem.iastate.edu/gamess
Gaussian03 D.02
03 E.01
09 A.02
09 B.01
09 C.01
09 D.01		Quantum chemistryProprietarygaussian.com
gnuplot4.0.0
4.2.5
4.4.0
4.6.6		Data analysis and plottingOpen sourcegnuplot.info
Gromacs

4.5.5
4.6.5
5.1.1
5.1.2
5.1.3
2016
2016-3

Molecular dynamicsOpen sourcegromacs.org
GSL

1.12
1.16
1.9
2.2

LibraryOpen sourcegnu.org/software/gsl
HDF51.8.7
1.8.10
1.8.15
1.8.17		LibraryOpen sourcehdfgroup.org/hdf5
JAGS2.2.0
3.0.0
4.0.0		Data analysis and statisticsOpen sourcemcmc-jags.sourceforge.net
Jaguar2012u2
2013u1
2013u2
2013u3
2014-1
2014-4		Quantum chemistryProprietaryschrodinger.com/Jaguar
Kratos3.0.2Multiphysics simulationOpen sourcecimne.com/kratos
LAMMPS10Aug2015
16Feb2016
17Nov2016
31Mar2017		Molecular dynamicsOpen sourcelammps.sandia.gov
LAPACK3.5.0
3.6.1		LibraryOpen sourcenetlib.org/lapack
LS-DYNA7.1.2Finite element analysisProprietarylstc.com
mETA

v6.7
v14.1

Multiphysics simulationProprietarybeta-cae.com/meta
MM53-6Earth sciencesOpen sourcemmm.ucar.edu/mm5
MOLCAS7.4
7.6
7.8		Quantum chemistryProprietarymolcas.org
Molden5.4ChemoinformaticsMixed licencecmbi.ru.nl/molden
Molekel4.3
5.3.0		ChemoinformaticsOpen sourceugovaretto.github.io/molekel
Molpro2012.1.20Quantum chemistryProprietarymolpro.net
MOPAC

2009
2012
2016
17.101

Quantum chemistryMixed licenceopenmopac.net
MPICH3.1.4
3.2		MPI implementationOpen sourcempich.org
NAMD

2.6
2.7b1
2.7
2.8b2
2.9
2.9b
2.10b1
2.10
2.11
2.12

Molecular dynamicsMixed licenceks.uiuc.edu/Research/namd
NCL/NCAR Graphics6.1.2Earth sciencesOpen sourcencl.ucar.edu
NX Nastran6.0Finite element analysisProprietaryplm.automation.siemens.com/(...)
Ncview2.1.1Earth sciencesOpen sourcemeteora.ucsd.edu/~pierce/(...)
NetCDF

3.6.0
3.6.3
4.0.1
4.1.1
4.1.3
4.3.2
4.3.3
4.4.0 Fortran
4.4.1

LibraryOpen sourceunidata.ucar.edu/netcdf
NWChem

5.0
5.1.1
6.0
6.1.1
6.5
6.6

Quantum chemistryOpen sourcenwchem-sw.org
Octave3.2.2LanguageOpen sourcegnu.org/software/octave
Open Babel2.3.1ChemoinformaticsOpen sourceopenbabel.org
OpenFOAM

1.7.1
2.0.0
2.2.1
2.3.0
2.3.1
3.0.0
1606+
4.1
1612+
5.0

Computational fluid dynamicsOpen sourceopenfoam.com
OpenMPI1.4.3
1.6.5
1.8.1
1.8.5
2.0.1		MPI implementationOpen sourceopen-mpi.org
ORCA

2.8
2.9.1
3.0
3.0.1
3.0.3
4.0.0

Quantum chemistryMixed licenceorcaforum.cec.mpg.de
ParaView

3.1.4
4.2.0
5.0.1

Data visualisationOpen sourceparaview.org
pDynamo1.8.0Quantum chemistryOpen sourcegoogle.com/site/pdynamomodeling
Perl5.20.2Programming languageOpen sourceperl.org
POLYRATE2008
9.4.3		ChemoinformaticsMixed licencecomp.chem.umn.edu/polyrate
PowerFLOW5.0Computational fluid dynamicsProprietaryexa.com/product/powerflow
Python

2.5.5
2.6.2
2.7
2.7.6
3.2

Programming languageOpen sourcepython.org
Q5.05Molecular dynamicsProprietaryxray.bmc.uu.se/~aqwww/q
Quantum ESPRESSO

5.0.2
5.1.1
5.2.1
5.4.0
6.1
6.2

Quantum chemistryOpen sourcewww.quantum-espresso.org
R

2.13.2
2.14.2
2.15.0
3.1.0
3.1.3
3.2.2
3.3.2
3.4.0

LanguageOpen sourcer-project.org
RAxML7.2.8
8.2.9		BioinformaticsOpen sourcesco.h-its.org/(...)/raxml/
RadTherm10.1
10.5		Multiphysics simulationProprietarythermoanalytics.com/products/taitherm
Rosetta3.4
3.6		BioinformaticsMixed licencerosettacommons.org/software
ROMS396Earth sciencesOpen sourcemyroms.org
SAPT2008Quantum chemistryMixed licencephysics.udel.edu/~szalewic/SAPT
Schrödinger

2012u2
2013u1
2013u2
2013u3
2014-1
2014-4

Bioinformatics

Proprietaryschrodinger.com
SIESTA

2.0.2
3.0-rc2
TranSIESTA-3.0b
3.1
3.2
4.0b2

Quantum chemistryMixed licenceicmab.es/siesta
STAR-CCM+

5.02
5.06
6.02
6.06
7.02
8.06

Multiphysics simulationProprietarycd-adapco.com/products/(...)
Stata12
13
14		Data analysis and statisticsProprietarystata.com
Trilinos11.4.2LibraryOpen sourcetrilinos.org
TURBOMOLE6.0
6.1		Quantum chemistryProprietaryturbomole.com
VASP4.6
5.2
5.2.12
5.3.3
5.3.5
5.4.1		Quantum chemistryProprietaryvasp.at
WRF3.4
3.5
3.6
3.7
3.8		Earth sciencesOpen sourceucar.edu/wrf/users
XCrySDen1.4.1CrystallographyOpen sourcexcrysden.org
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