Installed Applications in Respective Cluster

Software section contains information about the Application / Packages installed in the respective cluster that make up HPC, as well as details about Application / Packages that have been used on HPC resources.

Application Installed in C6-Cluster and Workstation

  • C5pc00 is available for Grid Mathematica

  • C6-Cluster is available for Mathematica

  • Matlab is available on All running cluster Headnode

  • WS2, WS3 and WS5 are available for Mathematica and Gausview

    • Application Installed in C8-Cluster

  • gcc-5.4 gcc/gcc-6.2 mpi/openmpi-x86_64 python NAG

  • Intel Cluster Studio Version 2013 is avialable as default.

    • Application Installed in C9-Cluster

  • VASP, Gaussion , Gaussview, Demon , CASINO, Qwalk, siesta-3.2,

  • Parrallel Stdio XE 2016 is avialable as default

    • Quantum-espresso-6.4

    Installed Path:/opt/apps/quantum-espresso-6.4/

    VASP 5.2.11

    Installed Path:/opt/apps/vasp.5.2.11/vasp

  • You must contact Prof. Prasenjit Sen before using VASP.

    MPI PATHS:

    Intel

    Installed Path:/opt/intel/impi/4.1.0.024/bin64
    Library Path :/opt/intel/impi/4.1.0.024/lib64
    icc : /opt/intel/bin/icc
    ifort : /opt/intel/bin/ifort

    Openmpi

    Installed Path : /opt/openmpi-1.6
    Libarary Path : /opt/openmpi-1.6/lib
    mpicc : /opt/openmpi-1.6/bin/mpicc
    mpicxx : /opt/openmpi-1.6/bin/mpicxx
    mpif77 : /opt/openmpi-1.6/bin/mpif77
    mpif90 : /opt/openmpi-1.6/bin/mpif90

    Crystal on c9-cluster

    Installed Path : source /export/CRYSTAL/crystal

    Application Installed in C10-Cluster

  • VASP, Gaussion , Gaussview, Demon , CASINO, Qwalk, siesta-3.2,

  • Parrallel Stdio XE 2016 and Parrallel Stdio XE 2017 installed & configured

  • Intel Cluster Studio Version 2013 is avialable as default.

    • Application Installed in C11-Cluster

  • VASP, Gaussion , Gaussview, Demon , CASINO, Qwalk, siesta-3.2,

  • Parrallel Stdio XE 2016 and Parrallel Stdio XE 2017, 2018 installed & configured

  • Intel Cluster Studio Version 2013 is avialable as default.

    • VASP 5.3

    Installed Path:/opt/apps/vasp/vasp.5.3/vasp

  • You must contact Prof. Prasenjit Sen before using VASP.

    VASP 5.4.1

    Installed Path : /c11scratch/vasp5.4.1/build/std/vasp
    Installed Path : /c11scratch/vasp5.4.1/build/gam/vasp
    Installed Path : /c11scratch/vasp5.4.1/build/ncl/vasp

  • You must contact Prof. Prasenjit Sen before using VASP.

    Intel Parrallel Studio 2016:

    Installed Path For 64-bit : source /opt/parallel_studio_xe_2016/start.sh intel64

    Installed Path For 32-bit : source /opt/parallel_studio_xe_2016/start.sh ia32

    Intel Parrallel Studio 2017:

    Installed Path For 64-bit : source /opt/parallel_studio_xe_2017/start.sh intel64

    Installed Path For 32-bit : source /opt/parallel_studio_xe_2017/start.sh ia32

    Intel Parrallel Studio 2018:

    Installed Path For 64-bit : source /opt/parallel_studio_xe_2018/start.sh

    Installed Path For 32-bit : source /opt/parallel_studio_xe_2018/start.sh ia32

    Crystal on c11-cluster

    Installed Path : source /opt/CRYSTAL2003/utils03/cry2k3.bashrc

    Genie on c11-cluster

    Installed Path : source /opt/apps/GENIE/genie_load

    Openmpi on c11-cluster

    That can be accessed/loaded by

    : module load openmpi-2.0

    Application Installed in C12-Cluster

  • VASP, Gaussion , Gaussview, Demon , CASINO, Qwalk, siesta-3.2,

  • Parrallel Stdio XE 2016 and Parrallel Stdio XE 2017, 2018 installed & configured

  • Intel Cluster Studio Version 2013 is avialable as default.

    • VASP 5.2

    Installed Path:/opt/apps/vasp/vasp.5.2/vasp

  • You must contact Prof. Prasenjit Sen before using VASP.

    vasp-gamma and vasp-noncollinear on c12-cluster

    Installed Path:/c12scratch/vasp-test/vasp.5.3/vasp-noncollinear

    Installed Path:/c12scratch/vasp-test/vasp.5.3/vasp-gamma

  • You must contact Prof. Prasenjit Sen before using VASP.

    VASP 5.4.1

    Installed Path : /c12scratch/vasp5.4.1/build/std/vasp
    Installed Path : /c12scratch/vasp5.4.1/build/gam/vasp
    Installed Path : /c12scratch/vasp5.4.1/build/ncl/vasp

  • You must contact Prof. Prasenjit Sen before using VASP.

    Intel Parrallel Studio 2016:

    Installed Path For 64-bit : source /opt/parallel_studio_xe_2016/start.sh intel64

    Installed Path For 32-bit : source /opt/parallel_studio_xe_2016/start.sh ia32

    Intel Parrallel Studio 2017:

    Installed Path For 64-bit : source /opt/parallel_studio_xe_2017/start.sh intel64

    Installed Path For 32-bit : source /opt/parallel_studio_xe_2017/start.sh ia32

    Intel Parrallel Studio 2018:

    Installed Path For 64-bit : source /opt/parallel_studio_2018/start_2018.sh

    Installed Path For 32-bit : source /opt/parallel_studio_2018/start.sh ia32

    Openmpi on c12-cluster

    That can be accessed/loaded by

    : module load openmpi-2.0

    GLoBES 3.1.11

    Installed Path : /opt/globes3217/include/globes/globes.h

    Application Installed in C13-Cluster

  • VASP,crystal, gamess, globes/3.0.11, gsl/2.5, intel/2013, intel/2017, openmpi/4.0.0, siesta/4.0.2, vasp/5.4.4 espresso/6.3, gcc/8.2.0, gnuplot/5.2.5, hdf5/1.8.20, intel/2016, intel/2018, root/6.14.06

  • Parrallel Stdio XE 2016 and Parrallel Stdio XE 2017, 2018 installed & configured

  • Intel Cluster Studio Version 2013 is avialable as default.

    • Installed Applications in c13-cluster

  • module avail : This command can be used to see availbale packages

    • crystal/0.27.0, gamess/ifort, globes/3.0.11, gsl/2.5, intel/2013, intel/2017, openmpi/4.0.0, siesta/4.0.2, vasp/5.4.4, espresso/6.3, gcc/8.2.0, gnuplot/5.2.5, hdf5/1.8.20, intel/2016, intel/2018, root/6.14.06

    Available packages can be accessed/loaded by module command

  • You must contact Prof. Prasenjit Sen before using VASP.

  • : module load {PACKAGE-NAME}