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.
Boost 1.56.0 has been installed on Oakley and is available by loading module boost. For information on compiling and linking with boost libraries, please refer to the software page.
Boost is a set of C++ libraries that provide helpful data structures and numerous support functions in a wide range of aspects of programming, such as, image processing, gpu programming, concurrent programming, along with many algorithms. Boost is portable and performs well on a wide variety of platforms.
Amber 14 has been installed on Oakley and Glenn; usage is via the modules amber/14 on Oakley and amber14 on Glenn. For information on available executables and installation details see the software page for Amber or the output of the respective module help command, e.g.: module help amber/14
Intel compiler licenses have been updated. This should be invisible on the HPC systems. If you are a statewide user of the license, please set the
LM_LICENSE_FILE environment variable to
firstname.lastname@example.org before reporting issues.
- StarCCM 9.04.011r8 and 9.01.012 (special build for LG Fuel Cell Systems Inc.) has been installed on Oakley, and is available by loading the module starccm/9.04.011r812 or starccm/9.04.011r812 respectively.
On both production clusters, we have begun rejecting jobs that request the use of Lustre or $PFSDIR in order to reduce job failures caused by the triggering of a bug that crashes the filesystem. If you have a GPFS allocation, you may if appropriate want to move your data there in order to maintain productivity while the Lustre service is in a degraded state.
- HDF5-1.8.13 has been installed on Oakley, and is available by loading the module hdf5/1.8.13 or hdf-serial/1.8.13. Both gnu compiled version and intel compiled version are available.
- The software page for HDF5 is updated to reflect system changes.
- Hyperworks 12.0 has been installed on Oakley, and is available by loading the module hyperworks/12. State-wide access is also supported for this version.
- The software page for Hyperworks is updated to reflect system changes.