Packages and Compilers installed on Pelican

For users' convenience, many software packages and compilers have been installed on Pelican. You can use SoftEnv which is a utility to help users manage complex user environments. Let's say you want to use the Gaussian 03 on Pelican. The softenv entry in the table is '+gaussian-03'. Here are the steps you follow.

Step 1: Add /usr/local/packages/softenv-1.6.2/bin to your PATH variable and export it. Ideally you would do this in your .cshrc or .bashrc.Using the softenv command, a user may view the list of available packages.

Step 2: To utilize Gaussian03, you need to add +gaussian-03 to the .soft file in your home directory. To update the environment when modifying this file, one simply uses the resoft command resoft or log out and login again.

Applications
Name	version	softenv	docs	description
Abaqus	6.5	+abaqus-6.5	[docs]	The ABAQUS is a suite of software for finite element analysis (FEA) to solve many kinds of challenging simulations.
Amber	8	+amber-8	[docs]	Amber is a package of programs for molecular dynamics simulations of proteins and nucleic acids.
Charm++	5.9	+charm-5.9	[docs]	Charm++ is a machine independent parallel programming system.
Fluent	6.2	+fluent-6.2	[docs]	Fluent is a computational fluid dynamics (CFD) software enabling engineers and designers to simulate fluid flow, heat and mass transfer, and a host of related phenomena involving turbulent, reacting, and multiphase flow.
GROMACS	3.2.1	+gromacs-3.2.1	[docs]	GROMACS is a versatile package to perform molecular dynamics.
Gaussian	03	+gaussian-03	[docs]	Gaussian predicts energies, molecular structures, etc. starting from basic laws of quantum mechanics.
Gaussian	98	+gaussian-98	[docs]
Globus Environment	4.0.4	+globus-4.0.4	[docs]	A set of tools for programming on the grid.
Grace	5.1.18	+grace-5.1.18	[docs]	Grace is a WYSIWYG 2D plotting tool for the X Window System and M*tif.
LoadLeveler	3.3	+loadleveler-3.3	[docs]	LoadLeveler\uffffis a job scheduler designed to maximize resource utilization and throughput in a cluster environment to get the most out of the resources.
Mathematica	6.0	+mathematica-6.0	[docs]	Mathematica seamlessly integrates a numeric and symbolic computational engine, graphics system, programming language, documentation system, and advanced connectivity to other applications.
Matlab	6.5	+matlab-6.5	[docs]	Relase 13 MATLAB is a high-level language and interactive environment that enables you to perform computationally intensive tasks faster than with traditional programming languages such as C, C++, and Fortran.
MatlabMPI	0.95	+matlabmpi-0.95	[docs]	MatlabMPI is set of Matlab scripts that implement a subset of MPI and allow any Matlab program to be run on a parallel computer.
Metis	4.0	+metis-4.0	[docs]	METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices.
NAMD	2.6b1	+namd-2.6b1	[docs]	A computational biochemistry package.
NCARG	4.4.0	+ncarg-4.4.0	[docs]	NCAR Graphics is a Fortran and C based software package for scientific visualization.
NWChem	4.6	+nwchem-4.6	[docs]	A computational chemistry package.
Open Babel	1.100.1-xlc	+openbabel-1.100.1	[docs]	Openbabl is a continuation of the 'babel' program used to convert file formats used by chemists.
PINY_MD	2005.8	+piny_md	[docs]	PINY_MD(c) is a multipurpose, object-oriented molecular simulation.
SAS	9.1.3	+sas-9.1.3	[docs]	SAS is a software providing tools for both specialized and enterprisewide analytical needs.
STATA	9	+stata-9	[docs]	Stata is a complete, integrated statistical package that provides everything you need for data analysis, data management, and graphics.
TAU	2.16	+tau-2.16	[docs]	TAU is a portable profiling and tracing toolkit for performance analysis of parallel programs written in Fortran, C, C++, Java, Python.
VMD	1.8.6	+vmd-1.8.6	[docs]	VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

Compilers
Name	version	softenv	docs	description
GNU Compilers	3.4.4	+gnu-3.4.4	[docs]	Free compilers from GNU.
GNU Compilers	4.0.1	+gnu-4.0.1	[docs]	Free compilers from GNU. This version includes gfortran, a fortran 95 compiler.
XL C/C++ Compiler	7.0	+xlc-7.0	[docs]	XL C/C++ Enterprise Edition for AIX can be used for large, complex, computationally intensive programs, including interlanguage calls with Fortran programs
XL Fortran Compiler	9.1	+xlf-9.1	[docs]	XL Fortran Enterprise Edition for AIX can be used for large, complex, computationally intensive programs, including interlanguage calls with C and C++ programs.

Libraries
Name	version	softenv	docs	description
ESSL	4.2	+essl-4.2	[docs]	ESSL is a state-of-the-art collection of subroutines providing a wide range of mathematical functions for many different scientific and engineering applications.
GSL	1.7	+gsl-1.7	[docs]	The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers.
HDF5	1.6.4-xlc	+hdf5-1.6.4	[docs]	Hierarchical Data Format is software for converting, visualizing, and storing data in a portable way.
NetCDF	3.5.1	+netcdf-3.5.1	[docs]	NetCDF stands for Network Common Data Form and is an interface/implementation of a library for storing data.
PESSL	3.2	+pessl-3.2	[docs]	Parallel ESSL is a scalable mathematical subroutine library that supports parallel processing applications on clusters of processor nodes optionally connected by a high-performnce switch.
Scalapack	1.7-xlc-32-bit	+scalapack-1.7-xlc-32	[docs]	Parallel Dense Linear Algebra library Package configure options: SLmake.inc and BLACS/Bmake.inc
Scalapack	1.7-xlc-64-bit	+scalapack-1.7-xlc-64	[docs]

Parallel-Compilers
Name	version	softenv	docs	description
GridMPI	1.1	+gridmpi-1.1	[docs]	GridMPI is an implementation of the MPI (Message Passing Interface) standard designed for high performance computing in the Grid.
MPICH	1.2.6-gnu3.2.3	+mpich-1.2.6-gnu	[docs]	Mpich is an implementation of MPI
MPICH	1.2.6-xlc	+mpich-1.2.6-xlc	[docs]	Mpich is an implementation of MPI
Paralll Environment	4.2	+pe-4.2	[docs]	IBM Parallel Environment for AIX (PE) software lets you develop, debug, analyze, tune, and execute parallel applications written in Fortran, C, and C++. PE conforms to existing standards like UNIX\uffff and MPI.