The Schrodinger molecular modeling software suite includes a number of popular programs focused on drug design and materials science but of general applicability, for example Glide, Jaguar, and MacroModel. Maestro is the graphical user interface for the suite. It allows the user to construct and graphically manipulate both simple and complex chemical structures,
MPI is a standard library for performing parallel processing using a distributed-memory model. The Oakley and Ruby clusters at OSC can use the OpenMPI implementation of the Message Passing Interface (MPI), which is based on MPICH.
Wednesday, June 1st
Lustre is a file system known for its capabilities in high performance environments. A central factor in its ability to achieve such a high perfomance is striping, where individual files are transparently split and stored on multiple underlying targets known as object storage targets (OSTs). The distributed nature of the file system allows for faster read and write performance than is possible with traditional file systems.
PAPI provides the tool designer and application engineer with a consistent interface and methodology for use of the performance counter hardware found in most major microprocessors. PAPI enables software engineers to see, in near real time, the relation between software performance and processor events.
This software will be of interest only to HPC experts.
ANSYS Workbench platform is the backbone for delivering a comprehensive and integrated simulation system to users. See ANSYS Workbench platform for more information.
Availability and Restrictions
ANSYS Workbench is available on Oakley Cluster. The versions currently available at OSC are:
ANSYS Mechanical is a finite element analysis (FEA) tool that enables you to analyze complex product architectures and solve difficult mechanical problems. You can use ANSYS Mechanical to simulate real world behavior of components and sub-systems, and customize it to test design variations quickly and accurately.
Availability and Restrictions
ANSYS Mechanical is available on Oakley and Glenn Clusters. The versions currently available at OSC are:
Wednesday, December 2nd
ParMETIS (Parallel Graph Partitioning and Fill-reducing Matrix Ordering) is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, meshes, and for computing fill-reducing orderings of sparse matrices. ParMETIS extends the functionality provided by METIS and includes routines that are especially suited for parallel AMR computations and large scale numerical simulations. The algorithms implemented in ParMETIS are based on the parallel multilevel k-way graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning schemes developed in Karypis lab.
METIS (Serial Graph Partitioning and Fill-reducing Matrix Ordering) is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes developed in Karypis lab.
Connections to OSC
In order for users to access OSC resources through the web your firewall rules should allow for connections to the following IP ranges. Otherwise, users may be blocked or denied access to our services.
The followingg TCP ports should be opened:
- 80 (HTTP)
- 443 (HTTPS)
- 22 (SSH)
The following domain should be allowed: