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Software Guide

Software Guide helps you to locate the software you are looking for and have a feel of it by running sample jobs on HPC System.
  • To get started, click on the link that applies to you under the Section "Compiler and Libraries" and "Applications" . 
  • The job scripts with PBS directives are used to submit jobs requesting for HPC resources. 
  • You are restricted by access policies for resources available to you. 
  • If you can not find your application listed, you may want to install it in your home directory. Follow the instructions at Guide to Installing Software in Home Directory. And if you are unable to install it, please contact us at .

Important Notes

  • To get the versions of the software installed in HPC, use the command "module avail"
  • The path of the executable and libraries of the <software> can be obtained using the commamd "module display <software>"
  • The default binaries/executable (compiler or software) are available at /usr/bin and /usr/local/bin
  • The default libraries are available at /usr/lib, /usr/lib64, /usr/local/lib, /usr/local/lib64
  • Note that he name of the executable may have been changed in the latest version of Software. You can check the path /usr/local/<software>/bin. For e.g. for GROMACS:

    ls /usr/local/gromacs/bin/
    grompp_mpi pdb2gmx_mpi ....
  • If you are using large data-file for your jobs, please avoid copying it to the compute nodes for each job that you run. Otherwise this will increase the network traffic in the cluster. To know more about this, please contact the admin about how to run jobs with large data. Also, if your job uses large amount of resources (processors and/or memory), kindly refer to HPC FAQ and contact us at 
  • License is needed to run the applications that have * (Asterisk) behind them. Please verify by clicking on the link to each specific application.
  • Applications displayed in italics are 'Not fully-supported Software'. The software has been installed on the cluster and seems to work in the small sample tests that we conducted, but has not been confirmed to fully work for wide variety of tests on the cluster.

Compilers and Libraries

Compiler Suites

GNU, Intel*, PGI*, Java, CodeSynthesisXSD,

Libraries

Intel MKL*, GNU GSL, fftw, hdf5, LAPACK, BLAS, BOOST, CULA,

MPI Versions

MPIOpenMPI, MPICH, OpenMP

Distributed Memory Frameworks

Global Arrays (work in progress...)

Applications

Mathematics

MATLAB*, Mathematica*, R , Qhull, Sundials, NumPy/SciPy,Torch

Fluid Dynamics

ANSYS/FLUENT*, OpenFOAM

Molecular Modeling

NAMD, GROMACS, LAMMPS, CHARMM*, Rosetta, Schrodinger*, Gaussian*, VASP* , PHENIX, openmm Amber*, MCell, CPMD , Siesta

Visualization Software

Gnuplot, Paraview, VMD, Visit, UCSF ChimeraRelion

GPU

CUDA, JACKET*, OpenACCMATLAB*

Others

Neuron, PEDSYS, Parser, Gadgetron, Bowtie2 & Samtools,




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