Software

Computing software packages

Available computing software packages and their versions

Package	Baribal	Mars	Panda	Zeus	Zeus vSMP	Zeus GPGPU
ABAQUS	6.x	6.x	6.x	6.10
ABINIT				6.6.1 6.12.2
ACCELRYS		MS-5.5 DS-3.0
ACES		AcesII		MAB(2005)
ADF		2008.01 2009.01		2010.02 2012.01 2012.01c
Amber				11 11-ib 11-abertools12		11
Ansys	13.0 14.0	13.0 14.0		13.0 14.0.3
ANSYS FLUENT	13.0 14.0	13.0 14.0		13.0.0 14.0.0
Autodock				4.2.3
Blender				2.49b
Cadence				2009cdb 2009oa 2010cdb 2010oa
CASTEP				6.0.1
CFOUR				1.0
CP2K				2.1
CPMD				3.13-2
Dalton				2.0
Desmond				3.0.3.1
Elegant				25.0.3
FLUKA				2011.2
ForgeG					20110408
Galaxy-central
GAMESS				2010.R1		2010.R1 2011.R1
Gaussian	G03(E.01) G09(A.02)	G03(D.01) G09(A.02) G09(C.01)	G03(E.01)	G03(E.01) G09(A.02) G09(C.01)
Gemini2
Genesis				2.3
Gromacs				4.5.3
Head_Refined
Hp2d-parallel-typhoon
IM & IMa
LAMMPS				30Sep11 26Oct12
Magpar				0.9
Mathematica		8.0<br\>9.0		8.0 9.0
MATLAB		R2010b R2011b R2012a		R2010b R2012a
Maple		14		14 15
Meep				1.1.1
Metis
Mira				3.4.3
Molcas				7.4
Molpro				2010.1-24 2010.1-25 2012.1-0
MrBayes
NAMD				2.7b2 2.7b4 2.8	2.7 2.8 2.9
NCARG				6.0.0
NWChem				6.1
OOMMF				1.2a4
OpenFOAM				1.7.1
OPERA		15
ORCA				2.8
Packmol				1.1.0.68 1.1.2.023
Paraver					4.3.2
Paraver-kernel					1.0
ParaView				3.8.1
POV-Ray				3.6
Quantum ESPRESSO				4.3.2
Roche				2.5.3
Rosetta				3.3
SAS		9.3
SIESTA				3.0rc2
SQLite				3.7.9
SRILM				1.7.0
SYBYL-X		1.2
TeraChem					1.45 1.5
Turbomole				6.3.1 6.4
Valgrind				3.7.0
Vasp				4.6
WIEN2k				12.1
XCrySDen				1.5.25
XML-RPC-C				1.16.26 1.22.00

Compilers

Available compilers

Compiler	Baribal	Mars	Panda	Zeus	Zeus vSMP	Zeus GPGPU
GNU				4.1.2 4.5.3
Intel				10.1 11.0 11.1 12.0 12.1
Java				1.6.0_23 1.7.0_05
NVCC					4.0
Portland				8.06 9.2 10.5 11.3 11.6 11.8 11.6
Python				2.7.2 (UCS2) 2.7.3 (UCS4)
Ruby				1.9.1-p376

Tools and libraries

Tools and libraries

Name	Baribal	Mars	Panda	Zeus	Zeus vSMP	Zeus GPGPU
ATLAS
BLACS
BLAS
Boost
CUDA					4.0.17
CUBLAS					4.0.17
CUFFT					4.0.17
CURAND					4.0.17
CUSPARSE					4.0.17
Dimemas					3.00.22
Extrae				2.2.1
FFTW				3.2.2 3.3.2
GCC				4.1.2 4.5.3
GLPK				4.47
Gnuplot				4.4.2
GSL				1.14
IMPI				3.2.2.006
Jed				0.99-19
LAPACK
MAGMA					1.0.0-rc5
MayaVi					1.5
MKL				08.0.1 10.2.2.025 10.3
MPICH				1.2.7p1
Mpiexec				0.84
NPP					4.0.17
NAG	mark 21	23
omniORB				4.1.6
OpenCL	-	-	-	-		-
OpenMPI				1.4.3 1.4.5 1.6.0
PD-Toolkit				3.17
Pygame				1.9.1
QT				4.6.2 4.8.2
R				2.14.1
ROOT				5.24
SAILFISH					0.3
SCALAPACK
SCons				2.1.0
TAU				2.21.1
Visit				2.3.2
VTK				5.10.0
ZMQ				2.2.0 3.2.0