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 mole
MPI is a standard library for performing parallel processing using a distributed memory model. The Oakley, Ruby, and Owens clusters at OSC can use the OpenMPI implementation of the Message Passing Interface (MPI), which is based on MPICH.
Abaqus 6.14 refresh 5 has been installed on Oakley.
Usage: module load abaqus/6.14-refresh5
Quantum espresso 5.2.1 has been installed on Oakley.
Currently, it supports serial and MPI parallel runs.
The installation of ncl/ncarg 6.3.0 has been corrected on Oakley
A cxx11 module has been added to provide C++11 support for the Intel 14 and 15 C++ compilers. See OSC's Intel compiler page for details.
Q-Chem 4.3.1 (Build number 32) has been installed on Oakley. To load, use
module load qchem/4.3.1
PAPI 5.4.1 (the newest version) has been installed on Oakley and Ruby. This tool can be used via "module load papi/5.4.1".
Also a software page is created for PAPI, where the deatils about PAPI module and usage are available.
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: