Featured researcher and project(s)

Dr. Maximilian Seel
Professor, Physics

Learn more about how computing is used in his research endeavors.

Dr. Timothy Havens
Assistant Professor, ECE/CS

Learn more about how computing is used in his research endeavors.


VASP Implicit Solvation Model


An additional variant of VASP to facilitate implicit solvation model computations has now been compiled (for version 5.3.3) and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers are strongly recommended to verify the results for simpler/inexpensive systems with available literature before proceeding ahead with subsequent, production quality attempts for bigger/complex systems.



VASP Spin Orbit Coupling


An additional variant of VASP to facilitate spin orbit coupling computations has now been compiled (for versions 5.3.3 and 5.3.5) and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers are strongly recommended to verify the results for simpler/inexpensive systems -- preferably with both versions when permissible -- with available literature before proceeding ahead with subsequent, production quality attempts for bigger/complex systems.



R 3.1.2 (Pumpkin Helmet)


R 3.1.2 (Pumpkin Helmet; Release Notes) has been compiled and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers are strongly recommended to re-run a previously successful simulation with this newer version and make sure that the results are consistent before proceeding ahead with subsequent, production quality attempts.

Unless there is a request from researchers to do otherwise, 3.1.1 (Sock it to me) will be retired on Friday, 27th March 2015.



MATLAB R2014b


MATLAB R2014b (Release notes) has been installed and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers are strongly recommended to re-run a previously successful simulation with this newer version and make sure that the results are consistent before proceeding ahead with subsequent, production quality attempts.

Unless there is a request from researchers to do otherwise, R2013b will be retired on Friday, 27th March 2015.



R 3.1.1 (Sock it to Me)


R 3.1.1 (Sock it to Me; Release Notes) has been compiled and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers are strongly recommended to re-run a previously successful simulation with this newer version and make sure that the results are consistent before proceeding ahead with subsequent, production quality attempts.



Data Center Switch Upgrade


Telcom will be upgrading the software on the data center switches, and as such, Athena will be inaccessible during 6-7 am on Thursday, July 17th 2014.

Running simulations will be unaffected.



R 3.1.0 (Spring Dance)


R 3.1.0 (Spring Dance; Release Notes) has been compiled and is now available. Necessary job submission script can be generated via qgenscript.

Researchers are strongly recommended to re-run a previously successful simulation with this newer version and make sure that the results are consistent before proceeding ahead with subsequent, production quality attempts.



Quantum ESPRESSO 5.1


Quantum ESPRESSO 5.1 (Release Notes) has been compiled and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers are strongly recommended to re-run a previously successful simulation with this newer version and ensure that the results are consistent before proceeding ahead with subsequent, production quality attempts.



CONVERGE 2.2.0 β


CONVERGE 2.2.0 β, a computational fluid dynamics software suite, has been installed and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers specifically licensed and authorized to use this software suite are strongly recommended to run test simulations to ensure reproducibility of results from elsewhere before proceeding ahead with subsequent, production quality attempts.


  1. Open ServiceDesk Plus Portal
  2. Log in with ISO credentials
  3. Use a brief but descriptive ISSUE TITLE in the Subject field

Including as much information as possible (for e.g., command sequence/work flow that is causing the issue, job ID, full path to the folder where the simulation was started from, as is error messages, screenshots, etc.) will help diagnose and resolve the issue in a timely manner.

Named after the Greek goddess of wisdom, warfare, divine intelligence, architecture and crafts, Athena, and built with Rocks Cluster Distribution 6.1.1 (with CentOS 6.3), Athena is a linux cluster in Mechanical Engineering-Engineering Mechanics.

It has 1 front end, 1 login node, 1 NAS node (with 13 TB RAID1 storage) and has 27 compute nodes [each having 12 CPU cores (Intel Xeon X5650 2.67 GHz) and 24 GB RAM].

A gigabit ethernet backend network serves the administrative needs of this cluster, and a 40 Gb/s InfiniBand network serves its computing needs.

Rocks Cluster Distribution Originally started by National Partnership for Advanced Computing Infrastructure and San Diego Supercomputer Center and called NPACI Rocks, Rocks Cluster Distribution is aimed at making every aspect (deploy, manage, upgrade and scale) of high performance computing clusters easy.

National Science Foundation Rocks is supported by the National Science Foundation, under grants OCI-0721623 and OCI-1032778.


New bacteria in hydraulic fracturing wells https://t.co/uv0fWckcx7



Relevancy of High-Performance Computing https://t.co/6Ihx4H0cAC @SciNode @NSF_CISE



Brain network variability https://t.co/HXUkZTtaRR @ScienceBeta



Forgetting stuff https://t.co/BUhm2oPOll



Science on the hill https://t.co/NgxxxYEw6a @LosAlamosNatLab



Intelligent sports with Big Data https://t.co/6CQicXSWbj



Developing applications for exascale computing project https://t.co/MgPahCvSP5 @insideHPC @Energy @Argonne



Journey to the center of the cell https://t.co/BD9cVQeCUi @ScienceMag



7nm chips https://t.co/NfOgMpcILy @Intel



Science for Policy, and Policy for Science @WhiteHouse @CASC_HPC https://t.co/V8438e5KYk



Taming lethal heart diseases with light https://t.co/tkqgji9m5z @JohnsHopkins



Brain-sensing technology and 12 words per minute https://t.co/yVoQEADEjK @Stanford



Protein-like structures from the primordial soup https://t.co/lldeiN122Q



OpenMP and SIMD https://t.co/SUSmu1izAZ @insideHPC @Intel



Deep learning https://t.co/JQy34KjLKd @insideHPC @Intel



Perceiving taste with all senses https://t.co/Ow3k3gzbP7 @StonyBrookU