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Software at HPC




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


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







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)