| Abinit | | Installed
5.6.4
Jan. 2008 | /usr/local/apps/abinit/64-intel9-1/abinit-5.6.4
http://www.abinit.org/ |
AccelrysCerius2, DMol3, InsightII | |
Demo License expired |
http://www.accelrys.com/ |
| ABAQUS | | Installed
6.4-3 |
http://www.abaqus.com/
|
| AMBER | | Installed
Amber 8 |
http://amber.scripps.edu/ |
| ANSYS | | Installed
11.0
|
http://www.ansys.com/
|
ANSYS
CFX | | Installed
10.0 11.0
|
http://www.ansys.com/cfx
|
| Compilers |
| Intel | | Installed
7.1,8.0,8.1
9.1 |
Intel Linux Compilers Web Site |
Portland
Group | Installed | Installed
5.0,5.2,6.0
6.1,7.0 |
http://www.pgroup.com/ |
| |
| CPLEX | | Installed
9.0,10.1 |
http://www.ilog.com/products/cplex/ |
| CPMD | | Installed
3.13.2 |
http://www.cpmd.org/ |
| DL_POLY | | Installed
2.16, 3.06 |
http://www.cse.clrc.ac.uk/msi/software/DL_POLY/
|
| Elmer | | Installed
06_Feb_09 |
Open Source Finite Element Software for Multiphysical Problems
http://www.csc.fi/english/pages/elmer
|
| Gamess | | Installed
22_Feb_06 |
http://www.msg.ameslab.gov/GAMESS/
|
Gaussian 03
|
|
Installed |
Options for using Gaussian |
| Lammps |
|
Installed
July 2008 |
/usr/local/apps/lammps/intel64
http://lammps.sandia.gov/ |
| Matlab | | Installed
6.5,7.1,7.5 |
|
| bcMPI |
|
Installed |
Allows MPI calls in Matlab scripts (to parallelize)
www.bluecollarcomputing.org/applications/bcMPI/index.shtml
|
| Math libraries | |
Intel mklAMD amcl |
The Blade Center has multiple copies of the blas and LAPACK
libraries so that these can be run in the Intel, PGI, and gcc
environments. |
| Mr Bayes | | Installed |
http://mrbayes.csit.fsu.edu
|
| NAMD Molecular Dynamics | |
32 bit version 2.6 |
http://www.ks.uiuc.edu/Research/namd/
|
| NCAR Graphics | | Installed |
http://ngwww.ucar.edu/ng4.3/ |
| NCBI Toolbox | | Installed |
Includes BLAST, SEQUIN, FA2HTGS, ENTREZ, and CN3D |
| numpy | | Installed July 2009 |
To set paths, type source /home/gwhowell/scripts/python2-6-2.csh http://numpy.scipy.org/#docs |
| NWChem | | |
www.emsl.pnl.gov/docs/nwchem/doc/user/index.html |
| OpenFOAM | | Installed
25_Feb 2009 |
Open Source Finite Element Software
http://www.opencfd.co.uk/openfoam/doc/tutorials.html
|
| Paup | | Installed |
http://paup.csit.fsu.edu/about.html |
| PETSc | | Installed |
http://www-unix.mcs.anl.gov/petsc/petsc-as/index.html
|
PWSCF
Espresso | | Installed |
http://www.pwscf.org |
R
2.9.0 |
| Installed |
Open Source Statistics Package
Tutorial:
http://heather.cs.ucdavis.edu/~matloff/r.html |
| ScaLAPACK | | Installed |
www.netlib.org/scalapack/ |
| TotalView | | Installed |
http://www.etnus.com/
Another full-featured parallel debugger
is the pgdbg debugger for codes compiled
with the Portland Group compilers. |
| Trilinos | | Installed |
http://software.sandia.gov/trilinos/ |
| Vis5D | | Installed
5.1 |
|
| VMD | | Installed
1.8.6 |
http://www.ks.uiuc.edu/Research/vmd/
|
| WRF | | |
Forecasting Lab Guide to Using WRF |
| Wien2K | Installed
wien2k_08 | 32 bit Installed
wien2k_08
Nov. 2008 |
/usr/local/apps/wien2k/wien2k_08/intel32-81
http://www.wien2k.at/ |
| send email to request other application software for HPC systems |
| | | |
|