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Software  
 
Application Domains
Biology and Bioinformatics
Names and Offical Hompeages Main
Applications
License Types Parallelization
Methods 
Versions Installed
Fuji Aurora Cirrus Axle
AByss homepage Sequence Assembler Non-Commercial MPI Not installed 1.2.4 Not installed 1.2.0
AMBER homepage MD Commercial MPI, CUDA 11 Not installed To Be Installed 9, 10, 11(cuda)
AutoDock homepage Docking GPL ver. 3   Not installed 4.2.3 Not installed Not installed
CHARMM homepage MD Commercial MPI Not installed To Be Installed Not installed 34b2
Desmond homepage MD Non-Commercial MPI Not installed To Be installed Not installed v30110
GROMACS homepage MD GPL ver. 3 MPI, CUDA 4.0.7 4.5.1 To Be Installed 3.3.3, 4.0.3, 4.5.4(cuda)
IMPUTE homepage Genotype Imputation and Phasing Non-Commercial   Not installed 2.1.0 Not installed Not installed
NAMD homepage MD Non-Commercial Charm++, CUDA 2.7b3, 2.7c 2.7, 2.8 Not installed 2.6, 2.7, 2.7b1, 2.8b1(cuda)
Velvet  homepage Sequence Assembler  GPL ver. 3 OpenMP Not installed 1.0.13 Not installed Not installed
 SOAPdenovo  homepage Generation Sequencing Data Analysis GPL ver. 3   Not installed 1.04 Not installed Not installed




Chemistry and Molecular Modeling
Names and Offical Hompeages Main
Applications
License Types Parallelization
Methods 
Versions Installed
Fuji Aurora
Cirrus Axle
ABINIT homepage QM GPL ver. 3 MPI, CUDA 6.8.1 6.6.2 To Be Installed 6.0.1, 6.6.3(cuda)
ACES III homepage QM GPL ver. 3 MPI To Be Installed To Be Installed To Be Installed To Be Installed
 AMBER homepage MD Commercial MPI, CUDA 11 Not installed To Be Installed 9, 10,
11(cuda)
 CHARMM homepage MD Commercial MPI Not installed Not Installed Not installed 34b2
 CPMD homepage QMMD CPMD Free License   To Be Installed To Be Installed To Be Installed To Be Installed
 DESMOND homepage MD Non-Commercial  MPI Not Installed To Be installed Not installed 3.0.1.1
GAUSSIAN homepage QM Commercial Linda 09 09 Not installed 09
GROMACS homepage MD GPL ver. 3 MPI, CUDA 4.0.7 4.5.1 To Be Installed 3.3.3, 4.0.3(cuda), 4.0.7, 4.5.1
JMol homepage Graphical GPL ver. 3
To Be Installed To Be Installed To Be Installed 11.8.24
LAMMPS homepage MD GPL ver. 3   To Be Installed To Be Installed 27Oct11 To Be Installed
Materials Studio homepage QM Commercial MPI 5.5.3 Not Installed Not Installed Not Installed
NAMD homepage MD Non-Commercial Charm++, CUDA 2.7b3, 2.7c 2.7, 2.8b1 Not Installed 2.6, 2.7, 2.8b1(cuda)
NWChem homepage QM, QMMD ECL ver. 2.0 MPI 6.1 6.1 To Be Installed 6.1
Open Babel homepage Chemistry File Format Converter GPL ver. 2   Not installed To Be Installed Not Installed To Be Installed
Quantum Espresso homepage QM GPL ver. 3 MPI 4.1.1, 4.1.2, 4.1.3, 4.2, 4.2.1, 4.3 4.2.1 4.3.2 4.04, 4.1.1, 4.1.2, 4.2
VASP homepage QMMD Commercial MPI 4.6, 5.2 5.2 To Be Installed 4.6
XCrySDen homepage Molecular Visialization GPL ver. 3   Not installed Not installed Not installed  1.4.1




Physics and Material Science
Names and Offical Hompeages Main
Applications
License Types Parallelization
Methods 
Versions Installed
Fuji Aurora
Cirrus
Axle
Abaqus homepage Coupled Physical Phenomena Commercial MPI 2.9-2, 2.10-2 2.10-2 Not Installed 2.9-2, 2.10-2
COMSOL Myltiphysics homepage Coupled Physical Phenomena Commercial MPI Not Intalled 3.5, 4.0.0.993 Not Installed 3.5.0.608, 4.0.0.993
CST homepage EM Field Simulation Commercial MPI, OpenMP Not Installed Not Installed Not Installed 2011
LAMMPS homepage MD  GPL ver. 3  MPI To Be Installed To Be Installed 27Oct11 Not Install
Materials Studio homepage QM Commercial  MPI 5.5.3 Not Intalled Not Intalled Not Intalled
MEEP homepage Electromagnetic System Modeling GPL ver. 3 MPI Not Intalled 1.1.1 Not Intalled Not Intalled
NWChem homepage QM, QMMD  ECL ver. 2.0  MPI 6.1 6.1 To Be Installed 6.1
OpenFOAM homepage Fluid Dynamics GPL ver. 3 MPI Not Installed 1.7.1 Not Installed Not Installed
Quantum Espresso homepage QM   GPL ver. 3 MPI 4.1.1, 4.1.2, 4.1.3, 4.2, 4.2.1, 4.3 4.2.1 4.3.2 4.04, 4.1.1, 4.1.2, 4.2
VASP homepage  QMMD Commercial  MPI 4.6, 5.2 5.2 To Be Installed 4.6
VORPAL homepage Plasma and EM Model Commercial MPI 4.2 Not Installed Not Installed 2.2, 4.0, 4.2
XCrySDen   homepage Molecular Visialization GPL ver. 3   Not Installed Not Installed Not Installed 1.4.1 




 Mathematical, Statistical and Other Utilities
Names and Offical Hompeages Main Applications License Types Parallelization
Methods 
Versions Installed
Fuji Aurora Cirrus
Axle
NAG Libraries for Fortran and C languages
homepage Advanced Numerical Library Commercial (Site License)
cll6a09dgl, fll6a21dsl, fll6i23dcl, cll6i09dcl, drl6a20dgl, fll6a23d9l, fsl6i22dcl cll6a09dgl, fll6a21dsl, fll6i23dcl, cll6i09dcl, drl6a20dgl, fll6a23d9l, fsl6i22dcl Not Install cll6a09dgl, fll6a21dsl, fll6i23dcl, cll6i09dcl, drl6a20dgl, fll6a23d9l, fsl6i22dcl
FFTW homepage Fast Fourier Transform Library GPL ver. 2 MPI, Pthreads To Be Installed To Be Installed To Be Installed 2.1.5, 3.1.2, 3.2, 3.2.1
gnuplot homepage Data Visualization gnuplot License   4.4.2 To Be Installed Not Installed 4.2.6, 4.4.2
GotoBLAS2 homepage Basic Linear Algebra Subroutines BSD License OpenMP 1.13 1.13 To Be Installed 1.13
ImageMagick homepage Image Editor ImageMagick License   6.6.6-5 Not Installed Not Installed 6.6.6-5
Intel Maths Kernel Library homepage Maths Library Commercial OpenMP 10.1.0.015, 11.1.028, 11.1.072, 2011 10.1.0,015, 11.1.038, 11.1.072, 2011 Not Installed 10.1.015, 10.2.4.032, 11.1.059, 11.1.072, 12.0.2.137
2011, 2011.2.137 
MATLAB homepage Numerical Computation and Visualization Commercial MATLAB Parallel Computing Toolbox (PCT), MATLAB Distributed Computing Server (MDCS)



 Octave  homepage Numerical Computation GPL ver.3   To Be Installed To Be Installed To Be Installed To Be Installed
R homepage Statistical Computating GNU R Licenses   To Be Installed To Be Installed To Be Installed To Be Installed




Software Development
Names and Offical Hompeages Main
Applications
License Types Parallelization
Methods 
Versions Installed
Fuji Aurora Cirrus Axle
NAG Fortran Compiler
(software description will be available soon) 
homepage Compiler Commercial
(Site License) 
MPi, OpenMP 5.3(854) 5.3(854)  Not Installed 5.3(854)
GNU GDB homepage Debugger GPL ver. 3    6.8-27.el5  7.0-0.4.16   Not Installed  7.0.1-23.el5_5.1
GNU Compilers homepage Compilers GPL ver. 3  MPI, OpenMP 3.4.6, 4.1.2, 4.3.2 3.3.3, 4.3.4, 4.5.0 Not Installed  4.4.6-4, 4.1.2, 4.4.0-6
GNU gprof homepage Profiling Tools GPL ver. 3  MPi, OpenMP 2.17.50.0.6-9.el5 2.20.0.20100122-0.7.9  Not Installed 2.17.50.0.6-14.el5
Intel Compilers homepage Compilers Commercial MPI, OpenMP 11.0.074, 11.1.038, 11.1.072, 12.1.1.072
11.1.038, 11.1.072, 12.1.1.038 Not Installed 9.1.042,
11.0.074,
11.1.059, 11.1.072 
PGI Compilers homepage Compilers Commercial MPI, OpenMP 10.9-0 Not Installed Not Installed Not Installed
LF Compilers homepage Compilers Commercial MPI, OpenMP   Not Installed Not Installed Not Installed
nVidia nvcc homepage Compiler, Maths Libraries
CUDA Not Installed Not Installed Not Installed 4.0 
PerfSuite homepage Profiling Tools UI/NCSA Open Source   Not Installed 1.0.0 To Be Installed To Be Installed
IBM Compilers homepage Compilers Commercial MPI, OpenMP Not Instaledl Not Installed 2010 Not Installed




System Software
Names and Offical Hompeages Main Applications License Types Versions Installed
Fuji Aurora Cirrus Axle
Intel MPI homepage Message Passing Interface Commercial 3.2.0, 4.0.0, 4.0.1 3.2.1, 4.0.0, 4.0.1 Not Installed 3.2.0, 4.0.0, 4.0.1
MPICH2 homepage Message Passing Interface MPICH License To Be Installed To Be Installed To Be Installed To Be Installed
MVAPICH2 homepage Message Passing Interface BSD License To Be Installed To Be Installed To Be Installed 1.2.0p1
OpenMPI homepage Message Passing Interface BSD License To Be Installed To Be Installed To Be Installed To Be Installed
Platform LSF homepage Job Scheduler Commercial 7.0 7.0 8.0 7.0
SGI MPT homepage Message Passing Interface Commercial Not Installed 2.01, 2.02, 2.04 Not Installed Not Installed
Last Updated - 24th Jan 2014
 
     
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