Software

Compilers

GNU Compiler Collection
gcc, gfortran, etc. Default is gcc version 4.4.7

Higher gcc version 4.8.2 is available for compilation by setting:

$ scl enable devtoolset-2 bash

Then use the newer gcc version for compilation by default.

Intel Compilers
icc, ifort can be accessed by setting the environment variable using the command:

$ source /opt/soft/share/intel/bin/compilervars.sh intel64

Or you may add this line to the end of your ~/.bashrc file:

$ source /opt/soft/share/oneapi/compiler/latest/env/vars.sh intel64

Compile the code with:

$ icc nameprogram.c -o nameprogram -qopenmp

Parallel Environments and Compilers

CUDA
nvcc: NVIDIA (R) Cuda compiler driver

Cuda compilation tools, release 8.0, V8.0.61

For accessing the CUDA compiler, set the PATH:

export PATH=$PATH:/opt/soft/share/cuda-8.0/bin

MPI
There are a few choices of MPI; please select the appropriate environment.

The MPI installation directory is /opt. Set the appropriate path for accessing parallel libraries, for example:

export PATH=$PATH:/opt/soft/share/openmpigcc/bin

This will set your MPI directory to OpenMPI compiled with the Intel compiler.

Other choices are:

/opt/soft/share/mpichgcc/bin

Software

MATLAB
The software MATLAB, purchased by IIT Mandi, is available in the cluster from the location:

/opt/soft/share/matlab/bin

You may edit your .bashrc file to add the line:

export PATH=$PATH:/opt/soft/share/matlab/bin

This adds this path permanently to your account.

Please let me know if you have any difficulty in running MATLAB using a job submission file. You may use the full path to MATLAB:

/opt/soft/share/matlab/bin/matlab

in submission scripts.

SAGE
Compiled using Intel Compilers located at /opt/sage-4.7.2-linux-64bit

NAMD
Located at /opt/NAMD_CVS-2012-01-16_Linux-x86_64

GROMACS
Located at /opt/bio/gromacs ---- using GNU compiler
/opt/icr/gromacs-4.5.3 ---- using Intel compiler

OpenFOAM, LAMMPS, Python, MATLAB, LIGGGHTS
Available at /opt/soft/share/

Singularity Containers
Can be launched on the cluster from /opt/soft/share/singularity/bin/

ANSYS 22R2
Can be launched on the cluster from /opt/soft/share/Ansys22R2 (Read Me)





Please note that we do not take requests for software installation on the cluster. We encourage you to develop your own Singularity containers (similar to Dockers) on your local machine and use them to launch your software on the HPC cluster. Please see the Singularity documentation for further details.

Scheduler

Torque (updated openPBS)/MAUI