Featured researcher and project(s)

Dr. Laura Brown
Assistant Professor, CS

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

Dr. Ossama Abdelkhalik
Assistant Professor, ME-EM

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


VASP Implict 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, Rama 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.



CALYPSO 3.6


CALYPSO 3.6 has been compiled and is now available for use. Necessary job submission script can be generated via qgenscript.

Researchers specifically authorized to use this software suite are strongly encourage to run a test/example simulation with our installation and ensure that the results are consistent 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.

Built with Rocks Cluster Distribution 6.1 (with CentOS 6.3), Rama is a linux cluster in Physics.

It has 1 front end, 1 login node and 9 compute nodes [each having 12 CPU cores (Intel Xeon E5645 2.40 GHz) & 24 GB RAM].

A gigabit ethernet backend network serves both administrative and computing needs of this cluster.

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.


Immortalization of women of @NASA https://t.co/7N2B3cHhVu (via @NPR)



Lab-grown diamonds https://t.co/mZe6Q6ZCqO @ORNL



Predicting PTSD after trauma https://t.co/iRhjIDTmQJ



Extreme scale earthquake simulations https://t.co/52b1ZJhwwc @NVIDIA



Spacing out the Energy department https://t.co/4iDdSZdTX9 @ENERGY @NASA



3D beating heart https://t.co/dvkl7IGVFK @YorkUNews



A (chemical) swiss army knife https://t.co/buZXAB8j74 @BerkeleyLab



Volunteer computing project and Smash Childhood Cancer https://t.co/1dQjRhExLn @HPCWire



Mapping 23,000 atoms in a nanoparticle https://t.co/GKiPGedWu6 @NVIDIA @ORNL



Linking memories over time https://t.co/nVy7zOeRKj



Keeping up with scientific literature https://t.co/yMUBAQmb67



Shrinkage https://t.co/Y77VdN5orY



New algorithms and drug discovery https://t.co/ZiVsQKx35m



The next blue-collar job https://t.co/u5OfzwDvBt (via @Wired)



Katherine Yelick (@KathyYelick), of @BerkeleyLab, the newest member of National Academy of Engineering https://t.co/QxLfyfqO79



Physics slang https://t.co/rCHtdBWIrD @Energy