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
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
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)