Software
Software available to EMSL researchers covers a broad range of uses, from applications to job management, compilers, and system software.
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Additional Information
Application software includes quantum chemistry packages, climate models, and chemical transport simulations. Among these is the Molecular Science Software Suite, which was developed at EMSL and PNNL to provide chemists with access to high-performance, massively parallel computers. MS3 has been applied to a number of research projects, including protein modeling for drug design, bioremediation models, and combustion simulation. It was recognized by R&D Magazine as one of the top 100 technologically significant and new processes of 1999.
Software Details
Application Software—Includes MS3
| C H I N O O K |
N W V I S U S |
I A 6 4 / G V L |
N A T Z E R |
|
|---|---|---|---|---|
| General Quantum Chemistry Codes | ||||
| NWChem | X | X | X | X |
| GAMESS-US | X | |||
| MOLPRO | X | |||
| VASP (v4.6)* | X | |||
| ADF** (Amsterdam Density Functional) 2006.1 |
X | |||
| * External users need to obtain their own VASP license from the VASP developers. ** External users need to obtain their own ADF/BAND license from SCM. |
||||
| General Modeling Software | ||||
| Ecce (Extensible Computational Chemistry Environment) |
X | X | X | |
| gOpenMol | X | |||
| Accelrys Life Sciences Software - Insight II | X | X | ||
| Accelrys Material Sciences Software - Cerius 2 | X | X | ||
| AMBER 8 | X | X | ||
| AMBER 9 | X | X | ||
Various software application tools and libraries are also available, including the following:
- LAPACK (Linear Algebra PACKage) and ScaLAPACK
- Mesa 3D Graphics Library
- Global Arrays (ParSoft, Parallel Software Development Tools)
- PETSc (Portable, Extensible Toolkit for Scientific Computation)
- TotalView (parallel and multithreaded application debugger)
- NWfs (high performance disk storage)
Job Management Software on Chinook
Schedule batch jobs and monitor your allocation of computer time.
- MOAB
- GOLD
Compiler Software on Chinook
System Software on Chinook
- Operating System - Red Hat Linux Advanced Server
- Cluster Management - SLURM A Highly Scalable Resource Manager
- HP's MLIB - Math Libraries
- MOAB
- Batch System Scheduler
- MPI - Message Passing Interfaces
EMSL Basis Set Library
- Basis Set Exchange - the new and advanced Gaussian Basis Set Order Form interface for browsing, downloading, and contributing basis sets. All of the basis sets from the original database are available for download in the most commonly used formats. Additionally, community members can contribute Gaussian type orbitals in several formats. The Basis Set Exchange also supports programmatic download access through a web service interface.
