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Software





Available Software on Silica Head Node

System Software:
SUSE SLES 10
Scali Manage
SGI cluster_tools
SGI Propack5 SP3
autoyast2
FLEXnet License Manager
OFED (from Propack5 sp3)
Powerware NetWatch

Version
SP1
5.6
sgi503r1
ssgi503r4
2.13.95
10.8.5.0
1.2
v5.5.5.13

Install Directory
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/opt/scali/
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/usr/share/
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/opt1/FSLM10.8/
/usr/
/usr/Powerware/

Remarks
3 yrs upg
3 yrs lic
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Torque (Open source PBS)
Maui (Scheduler for PBS)
pbsacct (PBS accounting)
Module (Environment Modules)
Ganglia
grace

2.3.3
3.2.6p21
1.4.6
3.1.6
3.1.1
5.1.22

/usr/
/usr/maui/
/usr/local/bin/
/usr; /usr/share/
/usr; /var/lib/
/opt1/grace/

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Development Software:
tcl
perl
java jvm
php5

Version
8.4.12
5.8.8
1.4.2
5.1.2

Install Directory
/usr/bin/; /usr/share/
/usr/bin/; /usr/
/usr/lib/jvm/
/usr/bin/

Remarks
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Python

python-nose
ipython
matplotlib
python-numpy
python-ASE

2.4.2
2.7.3
0.10.4
0.9.1
0.98.5.2
1.2.1
3.1.0

/usr/bin/; /usr/lib64/
/opt1/Python-2.7.3/
**1/nose-0.10.4-py2.4.egg/
**1/ipython-0.9.1-py2.4.egg/
**1/matplotlib/
**1/numpy/
**1/ase/

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Gnu Scientific Library (GSL)
NetCDF
BLAS
LAPACK
GotoBLAS2
FFTW
FFTW
HDF5 (Hierarchical Data Format)
Boost C++ Libraries
PETSc

1.11
4.0
3.2.0
3.2.0
1.13
2.1.5
3.2
1.8.4
1.42.0
3.1

/usr/
/usr/
/usr/
/usr/
/opt1/GotoBLAS2-1thread-pgi/
/opt1/fftw-2.1.5/
/opt1/fftw-3.2-pgi
/opt1/hdf5-1.8.4-patch1/
/opt1/boost-1.42.0/
/opt1/petsc-3.1-p1-mpi/

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details

GNU C/C++ (gcc/g++)
GNU Fortran (gfortran)
GNU Java Compiler (gcj)
GNU Objective C/C++ sup. for gcc

GNU GCC
GNU GCC

GNU GDB (gdb - GNU debugger)
Java JDK
Apache Ant

4.1.2
4.1.2
4.1.2
4.1.2

3.4.6
4.6.3

6.6
1.6.0.24
1.8.2

/usr/bin/; /usr/lib64/
/usr/bin/; /usr/lib64/
/usr/bin/
/usr/lib64/gcc/

/opt1/gcc-3.4.6/
/opt1/gcc-6.6.3/

/usr/bin/
/opt1/jdk1.6.0_24/
/opt1/apache-ant-1.8.2/

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details
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details
details

Intel C/C++ compiler (icc / icpc)
Intel Fortran compiler (iford)
Intel IDB (C++/Fortran debugger)
Intel MKL (Math Kernel Library)
Intel IPP (Integrated Perf Primitives)
PGI pgf95 server

10.1.015
10.1.015
10.1.015
10.0.3.020
5.3.3.075
8.0.2

/opt1/intel/cce/
/opt1/intel/fce/
/opt1/intel/idbe/
/opt1/intel/mkl/
/opt1/intel/ipp/
/opt1/pgi/linux86-64/

5 seat, 3 yr supp
5 seat, 3 yr supp

2-user

OpenMPI (for Intel compilers + pbs)
MVAPICH2 (for Intel compilers)
MVAPICH1 (for Intel compilers)
Intel MPI library runtime Env
Scali MPI

1.2.7
1.2 RC2
1.1 RC1

3.0
NA

/opt1/openmpi-1.2.7-intel/
/opt1/mvapich2-1.2-intel/
/opt1/mvapich-1.1rc1-intel/
/opt1/intel-mpi-rt-3.0/
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Application Software:
Gaussian G03
Gaussian G09
Quantum Espresso
ANSYS CFX/Fluent
CPMD (no QMMM)
CPMD with QMMM
Gromos96
MATLAB
PSI3 (Ab Initio quantum chemistry)
Gromacs (chemical simulations)
Gromacs (chemical simulations)
DL_poly_2 (molecular dynamic sim)
DL_poly_3 (molecular dynamic sim)
NAMD

Version
g03.e01
g09.a02
4.04
14.5
3.13.2
3.13.2
96
R2008B
3.4.0
4.0.5
4.0.5
2.20
3.10
2.7b3

Install Directory
/opt1/gaussian/g03
/opt1/gaussian/g09-pgi
/opt1/espresso-4.0.4/bin/
/opt1/ansys_inc/v145/
/opt1/cpmd-3.13.2-noqmmm/
/opt1/cpmd-3.13.2-qmmm/
/opt1/gromos96/
/opt1/MATHWORKS_R2008B/
/opt1/psi/
/opt1/gromacs_gcc3
/opt1/gromacs_gcc4
/opt1/dl_poly_2.20/
/opt1/dl_poly_3.10/
/opt1/NAMD_2.7b3_Source/

Remarks

details
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details


details
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Notes:
**1


Python 2.4.2
site package is stored at “/usr/local/lib64/python2.4/site-packages/”