Registration: 2014 - February Cluster Training Workshop

The Center for Simulation and Modeling (SaM) is offering the following cluster training workshops. Both workshops will be held in Room 266 Chevron Science Center. Light refreshments will be provided.

Prerequisite: An existing user account on Frank.SAM.

Questions? Email Wendy Janocha at : Phone: (412) 648-3094.

  • February 25th, 2014 Tuesday (12:30-4:30 PM): "Basics of Using the High Performance Computing Cluster at the University of Pittsburgh"
  • VASP for GPUs available

    Dear VASP Users of CRC:

    As you may already know, a new version 5.4.4 of VASP was released recently. We now have it available as a module over the h2p cluster. Additionally, we now have a GPU version of VASP available too.

    See [1-3] to know about the features of the GPU version. Following are my quick notes after watching the video in [3]:

    • Features Fully Supported: Davidson, RMM-DIIS, Exact-exchange, R-space projection, Non-collinear, KPAR
    • Passively Supported: GVV, Damped, All (algo)
    • Unsupported: G-space projection, NCORE>1, EFIELD_PEAD

    • Works best with: large no.

    Mobydisk back online after brief outage

    [Update: 03/28 4:30PM] Mobydisk is back in operation

    [Update: 03/28 12:30PM]

    Correction: Mobydisk is still down. The filesystem is mounted but files remain inaccessible.


    Dear Users,

    At approximately 11:20AM, Mobydisk failover to its redundant server and was unavailable to logins and compute resources. Function has been restored; however, due to the unavailability, running jobs relying on Mobydisk will most likely have failed.

    Hardware Poll For Computational Groups


    The SaM team would like to gather information about your expected hardware usage and needs in the future. Please get together with your research group and consider what is MOST important to you. This will help us make decisions regarding new hardware in the future.

    Google form hosted by Barry

    Thank you!

    SaM Team

    MPI Cluster: MVAPICH 2.2, Python 3.5, GCC 4.9, VASP 5.4, QMCPACK rev6761, Boost 1.60, CMake 3.5


    I have been adding software to the MPI cluster. The module system is a little different than frank. The goal is to ensure a consistent software stack before usability. For example, when you module load intel/15.0.3 you will notice more modules become available; the aforementioned modules were built and depend on the intel compiler. I will make the module system more usable over time, but for now everything below is working.

    Here is a list of packages and how you get them.

    1. MVAPICH2
    module load intel/15.0.3
    module load mvapich2/2.2


    MPI Cluster: moved intel/15.0.3, installed openmpi/1.10.2 and fftw/3.3.4


    This concerns the MPI cluster. The modules will be located in /ihome/sam/apps_mpi/modulefiles, therefore when using module avail look for packages under that path.

    I moved the intel composer suite to our new standard location. At login it should automatically load 15.0.3 (may not appear under module list), but you can see all versions by checking: module avail intel

    Additionally, I installed:

    1. OpenMPI/1.10.2, see module avail openmpi


    psi4 installed

    The latest version of Psi4 dated 2015-07-23 has been installed on Frank. The new module name is psi4/2015-07-23. See the release notes for the latest additions to Psi4.

    To use OMP threading see the Psi4 documentation

    All that I have been able to find about the MPI functionality is in this presentation. The MPI flag has been turned on.

    Registration: 2014-September Cluster Training Workshops

    The Center for Simulation and Modeling (SaM) is offering the following cluster training workshops. Both workshops will be held in Room 266 Chevron Science Center. The first workshop is at the introductory level. If you have attended a previous training workshop or are comfortable using the cluster, please do not come to this one ... you will be bored. The second, never-before-offered workshop will target users conducting code development or users who desire to compile their own packages locally within their $HOME. Light refreshments will be provided.

    Sailfish Now Available

    The Sailfish code for gene expression analysis is now available on Frank. Use module load sailfish to set up your environment. module help sailfish will give you some introductory help information.

    Summer Quantum Chemistry Workshop; May 7 - 9, 2014


    The Center for Simulation and Modeling, in coordination with the Departments of Chemistry and Chemical Engineering, will offer a 3-day Quantum Chemistry Workshop. This workshop is intended for graduate students beginning their careers in theoretical research groups. The purpose of this workshop is to familiarize students with the derivation of theoretical methods and to provide practical experience in using popular methods. Senior graduate students and postdocs are welcome to attend.

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