Submitting a job without specifying the proper shell will return a warning like below:
sbatch: WARNING: Job script lacks first line beginning with #! shell. Injecting '#!/bin/bash' as first line of job script.
If an error is encountered, the job is rejected.
It is required to specify an account for a job to run. Please use the --account=<project-code> option to do this.
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.
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 Workbench platform is the backbone for delivering a comprehensive and integrated simulation system to users. See ANSYS Workbench platform for more information.
ANSYS Workbench is available on Cardinal Cluster. You can see the currently available versions in the table on the main Ansys page here.
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.
ANSYS Mechanical is available on the Cardinal Cluster. You can see the currently available versions in the table on the main Ansys page here.
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coordinated software refresh (update the default versions to be more up-to-date and remove some versions that are quite out of date) on OSC systems.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.
Fortran, C and C++ compilers produced by the GNU Project.
The GNU Compiler Collection (GCC) are available on all our clusters. These are the versions currently available:
Dedicated compute services at OSC (also refered to as Condo model) involves users purchasing one or more compute nodes for the shared cluster while OSC provides the infrastructure, as well as maintenance and services. CCAPP Condo on Cardinal cluster is owned by the Center for Cosmology and AstroParticle Physics, at OSU.
Parallel-netCDF is a library providing high-performance parallel I/O while still maintaining file-format compatibility with Unidata's NetCDF, specifically the formats of CDF-1 and CDF-2. Although NetCDF supports parallel I/O starting from version 4, the files must be in HDF5 format. PnetCDF is currently the only choice for carrying out parallel I/O on files that are in classic formats (CDF-1 and 2). In addition, PnetCDF supports the CDF-5 file format, an extension of CDF-2, that supports more data types and allows users to define large dimensions, attributes, and variables (>2B elements).
Q-Chem is a general purpose ab initio electronic structure program. Its latest version emphasizes Self-Consistent Field, especially Density Functional Theory, post Hartree-Fock, and innovative algorithms for fast performance and reduced scaling calculations. Geometry optimizations, vibrational frequencies, thermodynamic properties, and solution modeling are available.
