Software

Schrodinger

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, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of molecules in vacuo or in solution, and to display and examine graphically the results of the modeling calculations.

OpenMPI

MPI is a standard library for performing parallel processing using a distributed memory model. The Pitzer, Ascend, and Cardinal clusters at OSC can use the OpenMPI implementation of the Message Passing Interface (MPI).

ANSYS Mechanical

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 the Cardinal Cluster. You can see the currently available versions in the table on the main Ansys page here.

Updates to Ruby Application Software - September 2015

OSC is refreshing the software stack on Ruby on September 15, 2015 (during the scheduled downtime). During the software refresh, some default versions are updated to be more up-to-date. Information about the old and new default versions, as well as all available versions of each software package will be included on the corresponding OSC software webpage. See https://www.osc.edu/supercomputing/software-list.

Software Refresh

OSC timely installs new software versions on OSC systems, and periodically do coordinated software refresh (update the default versions to be more up-to-date and remove some versions that are quite out of date) on OSC systems. While we encourage everyone to use up-to-date software, the old defaults will still be available till the next software refresh, in case some users prefer to use the old defaults. The software refresh is usually made during the scheduled downtime, while we will send out notifications to all users ahead of time for any questions/suggestions/concerns.

Updates to Oakley Application Software - September 2015

OSC is refreshing the software stack on Oakley on September 15, 2015 (during the scheduled downtime); something we have not done since Oakley entered service in 2012. During the software refresh, some default versions are updated to be more up-to-date and some older versions are removed. Information about the old and new default versions, as well as all available versions of each software package will be included on the corresponding OSC software webpage. See https://www.osc.edu/supercomputing/software-list.

parallel-command-processor

There are many instances where it is necessary to run the same serial program many times with slightly different input. Parametric runs such as these either end up running in a sequential fashion in a single batch job, or a batch job is submitted for each parameter that is varied (or somewhere in between.) One alternative to this is to allocate a number of nodes/processors to running a large number of serial processes for some period of time. The command parallel-command-processor allows the execution of large number of independent serial processes in parallel.

GNU Compilers

Fortran, C and C++ compilers produced by the GNU Project. 

Availability and Restrictions

Versions

The GNU Compiler Collection (GCC) are available on all our clusters. These are the versions currently available:

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