NDSU North Dakota State University

Center for Computationally
Assisted Science and Technology

Physics, Chemistry, Material Science

NameCluster 2Cluster 3Thunder
ABINIT 6.12.3 6.12.3 N/A
ADF 2014.01 2014.01 2013.01, 2014.01
AMBER 12 12 12-gcc, 12-intel, 12-pgi, 14-gcc, 14-intel, 14-pgi
CPMD 3.15.3 3.15.3 3.17.1-gcc, 3.17.1-intel, 3.17.1-pgi
GAMESS August 11, 2011 August 11, 2011 01May2013-R1-gcc, 01May2013-R1-intel, 01May2013-R1-pgi
Gaussian* Rev. D.01 Rev. D.01 Rev. D.01
GROMACS 4.5.5 4.5.5 4.6.5-intel, 4.6.7-gcc, 4.6.7-intel, 5.0.1-gcc, 5.0.1-intel
LAMMPS 20 Oct 2012 20 Oct 2012 02 Apr 2014
Materials Studio 6.1 6.1 6.1
NAMD 2.9 2.9 2.10b1-gcc, 2.10b1-intel, 2.10b1-pgi, 2.8-gcc, 2.8-intel, 2.8-pgi, 2.9-gcc, 2.9-intel, 2.9-pgi
NWChem 6.1.1 6.1.1 6.1.1-gcc, 6.1.1-intel, 6.1.1-pgi, 6.3-gcc, 6.3-intel, 6.3-pgi, 6.5-intel
OpenBabel 2.3.2 2.3.2 2.3.2
TINKER 6.1.01 6.1.01 N/A
VASP* 4.6, 5.3.3 4.6, 5.3.3 5.2.12_intel_composer_xe_2013_sp1, 5.3.3_intel_composer_xe_2013, 5.3.3_intel_composer_xe_2013_sp1
​Quantum ESPRESSO 5.0.1 5.0.1 5.0.3, 5.1

Engineering

NameCluster 2Cluster 3Thunder
ANSYS* 14.5 14.5 N/A
LS-DYNA V971 R6.0.0 V971 R6.0.0 N/A
LS-PrePost 4.0 4.0 N/A
Marc/Mentat 2013 2013 2013
OpenFOAM 2.2.0 2.2.0 N/A

Bioinformatics

NameCluster 2Cluster 3Thunder
BioPerl 1.6.1 1.6.1 N/A
BLAS 2.2.28 2.2.28 -gcc, -intel, -pgi
BLAT v. 35 v. 35 N/A
Bowtie 0.12.9 0.12.9 N/A
BWA 0.7.3a 0.7.3a N/A
CarthaGene 1.2.3 1.2.3 N/A
ClustalW 2.1 2.1 N/A
ClustalW-MPI 0.13 0.13 N/A
Cufflinks 2.0.2 2.0.2 N/A
FASTA 36.3.5e 36.3.5e N/A
FSA 1.15.7 1.15.7 N/A
HMMER 3.0 3.0 N/A
MAQ 0.7.1 0.7.1 N/A
MEME 4.9.0 4.9.0 N/A
mpiBLAST 1.6.0 1.6.0 N/A
MrBayes 3.2.1 3.2.1 N/A
MUSCLE 3.8.31 3.8.31 N/A
R 2.15.1 2.15.1 2.15.1, 2.15.3, 3.0.3, 3.1.1, 3.1.2
RMAP 2.05 2.05 N/A
SAMtools 0.1.19 0.1.19 N/A
T-Coffee 9.03 r1318 9.03 r1318 N/A
TopHat 2.0.8 2.0.8 N/A
Velvet 1.2.08 1.2.08 1.2.1-gcc

Compilers/Libraries

NameCluster 2Cluster 3Thunder
ATLAS 3.8.4 and 3.10.0 3.8.4 and 3.10.1 3.10.1-pgi, 3.10.2-gcc, 3.10.12-gcc.org, 3.10.2-pgi
FFTW 2.1.5, 3.3 2.1.5, 3.3.3 2.1.5-gcc, 2.1.5-intel, 2.1.5-pgi, 3.3.4-gcc, 3.3.4-intel, 3.3.4-pgi
GNU compiler 4.4.6 , 4.5.3 and 4.6.2 4.4.6 , 4.5.3 and 4.6.2 4.7.4, 4.8.3, 4.9.1
GOTO Blas2 1.13 1.13 N/A
LAPACK 3.4.1 3.4.0 and 3.4.2 3.5.0-gcc, 3.5.0-intel, 3.5.0-pgi
mpich-mx N/A mpich-mx-1.2.7..7, mpich2-mx-1.3.1..10 N/A
OpenMPI 1.4.4, 1.4.5, 1.6, 1.6.2, 1.6.5 1.4.4, 1.4.5, 1.6, 1.6.2, 1.6.3, 1.6.5 1.6.5-gcc, 1.6.5-intel, 1.6.5-pgi, 1.8.1-gcc, 1.8.1-intel, 1.8.1-pgi, 1.8.2-gcc, 1.8.2-intel, 1.8.2-pgi, 1.8.3-gcc
PGI Compiler 11.10, 12.4, and 12.10 11.10, 12.4, and 12.10 12.10, 13.10, 14.9
ScaLAPACK 2.0.2 2.0.2 2.0.2-gcc, 2.0.2-intel, 2.0.2-pgi

Other

NameCluster 2Cluster 3Thunder
CESM CESM CESM N/A
CMake 2.8.9 2.8.9 2.6.4, 2.8.12.2, 3.0.2, 3.1.3, 3.2.1
HDF4 4.2.9 4.2.9 N/A
HDF5 1.8.10 1.8.10 N/A
HPCToolkit 5.3.2 5.3.2 N/A
MATLAB* R2013a N/A N/A
MM5 6.1 6.1 N/A
NetCDF 4.2.11 4.2.11 N/A
Octave 3.6.4 3.6.4 N/A
PETSc 3.3 3.3 N/A
POP POP POP N/A
Python 2.6.6, 3.3.2 2.6.6, 3.3.2 2.7.8, 2.7.9, 3.4.2
Valgrind 3.8.1 3.8.1 3.8.1, 3.9.0
WRF WRF WRF N/A


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