Run your MD simulations on Anton

The Pittsburgh Supercomputing Center (PSC, www.psc.edu) is soliciting proposals for computer time on Anton 2, a special-purpose supercomputer for molecular dynamics (MD) simulation designed by D. E. Shaw Research (DESRES). Anton enables scientists to perform MD simulations of biomolecular systems nearly two orders of magnitude faster than the previous state of the art. To maximize the benefit of Anton to the scientific community, proposed projects should focus exclusively on questions that will be greatly advanced by the unique capabilities of Anton.

ORCA 4.1.2 available

Thursday, April 18, 2019 - 1:15pm

ORCA 4.1.2 has been installed on Owens and Pitzer clusters. Two major issues are fixed:

  • Calculations running on multiple nodes using a shared filesystem (GPFS, Lustre)
  • Construction of the DLPNO MP2 gradient when run across multiple nodes


There is scheduled maintenance to take place on the Owens cluster this Saturday, March 16th. This maintenance will reduce the number of usable nodes available on the Owens cluster on Saturday, March 16th. The Owens cluster will be back to full operational status at 6pm that same day. This will not have a significant impact on jobs submitted to the Owens cluster, but there may be an increase in the average queue time since fewer nodes will be available.


XDMoD, which stands for XD Metrics on Demand, is an NSF-funded open source tool that provides a wide range of metrics pertaining to resource utilization and performance of high-performance computing (HPC) resources, and the impact these resources have in terms of scholarship and research. Access it at xdmod.osc.edu and log in with your OSC credentials. For more information and details on how to use this tool, see our documentation: https://bit.ly/2EhT3EI

Job Viewer

The Job Viewer Tab displays information about individual HPC jobs and includes a search interface that allows jobs to be selected based on a wide range of filters:

1. Click on the Job Viewer tab near the top of the page.

2. Click Search in the top left-hand corner of the page

screenshot of the XDMoD displaying the above text